(4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-5-amino-1-[[(2s)-4-amino-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s,3s)-1-[[(2s,3s)-1-[[(2s)-6-amino-1-[[(2s)-1-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-5-amino-1-[[(2s)-1-[[(2s,3r)-1-[[(2s)-5-amino-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s,3s)-2-[[(2s)-6-amino-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CED0261005)

Record Information

Version

1.0

Creation Date

2026-08-29 04:50:43 UTC

Update Date

2026-08-29 04:50:43 UTC

SynCED ID

CED0261005

Secondary Accession Numbers

CHEM305914

Identification

Common Name

Class

Small Molecule

Description

(4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-5-amino-1-[[(2s)-4-amino-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s,3s)-1-[[(2s,3s)-1-[[(2s)-6-amino-1-[[(2s)-1-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-5-amino-1-[[(2s)-1-[[(2s,3r)-1-[[(2s)-5-amino-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s,3s)-2-[[(2s)-6-amino-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has the formula C184H313N53O46. With an average molecular weight of 4,004 g/mol, (4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-5-amino-1-[[(2s)-4-amino-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s,3s)-1-[[(2s,3s)-1-[[(2s)-6-amino-1-[[(2s)-1-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-5-amino-1-[[(2s)-1-[[(2s,3r)-1-[[(2s)-5-amino-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s,3s)-2-[[(2s)-6-amino-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈₄H₃₁₃N₅₃O₄₆

Average Molecular Mass

Not Available

Monoisotopic Mass

4001.378 g/mol

CAS Registry Number

80451-04-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)N

InChI Identifier

InChI=1S/C184H313N53O46/c1-27-98(16)145(182(282)235-149(102(20)31-5)181(281)218-115(59-39-46-76-187)159(259)206-103(21)152(252)205-92-138(246)237-82-52-65-130(237)173(273)208-106(24)154(254)228-143(96(12)13)176(276)209-107(25)155(255)229-144(97(14)15)177(277)231-142(95(10)11)175(275)204-89-135(243)211-121(66-70-131(193)239)160(260)207-105(23)156(256)236-150(108(26)238)183(283)221-123(68-72-133(195)241)168(268)232-146(99(17)28-2)178(278)210-104(22)153(253)213-114(151(197)251)58-38-45-75-186)227-137(245)91-202-158(258)129(87-140(249)250)226-163(263)120(64-51-81-200-184(198)199)219-179(279)148(101(19)30-4)234-172(272)128(86-134(196)242)225-164(264)122(67-71-132(194)240)212-136(244)90-203-174(274)141(94(8)9)230-166(266)118(62-42-49-79-190)215-165(265)124(69-73-139(247)248)220-180(280)147(100(18)29-3)233-167(267)119(63-43-50-80-191)214-161(261)116(60-40-47-77-188)216-170(270)126(84-109-53-33-32-34-54-109)224-169(269)125(83-93(6)7)223-162(262)117(61-41-48-78-189)217-171(271)127(222-157(257)112(192)56-37-44-74-185)85-110-88-201-113-57-36-35-55-111(110)113/h32-36,53-55,57,88,93-108,112,114-130,141-150,201,238H,27-31,37-52,56,58-87,89-92,185-192H2,1-26H3,(H2,193,239)(H2,194,240)(H2,195,241)(H2,196,242)(H2,197,251)(H,202,258)(H,203,274)(H,204,275)(H,205,252)(H,206,259)(H,207,260)(H,208,273)(H,209,276)(H,210,278)(H,211,243)(H,212,244)(H,213,253)(H,214,261)(H,215,265)(H,216,270)(H,217,271)(H,218,281)(H,219,279)(H,220,280)(H,221,283)(H,222,257)(H,223,262)(H,224,269)(H,225,264)(H,226,263)(H,227,245)(H,228,254)(H,229,255)(H,230,266)(H,231,277)(H,232,268)(H,233,267)(H,234,272)(H,235,282)(H,236,256)(H,247,248)(H,249,250)(H4,198,199,200)/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-/m0/s1

InChI Key

HCQPHKMLKXOJSR-IRCPFGJUSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glucagon-like peptide 1 receptor	P43220	Humans	Predicted (SEA)	Prediction Confidence Score 0.734 Applicability Domain 0.764 Statistical Significance 7.00e-04 Supporting Reference Compounds 67 E-value 5.44945
Click to view 3D structure	Sclerostin	Q99P67	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.715 Applicability Domain 0.715 Statistical Significance 4.10e-04 Supporting Reference Compounds 1 E-value 3.19182
Click to view 3D structure	Glucagon-1	O42143	Xenopus laevis	Predicted (SEA)	Prediction Confidence Score 0.703 Applicability Domain 0.703 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	G-protein coupled receptor Mth	O97148	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.697 Applicability Domain 0.697 Statistical Significance 3.30e-04 Supporting Reference Compounds 1 E-value 2.56902
Click to view 3D structure	Prolactin-releasing peptide	P81277	Humans	Predicted (SEA)	Prediction Confidence Score 0.695 Applicability Domain 0.695 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Glucagon-like peptide 2 receptor	O95838	Humans	Predicted (SEA)	Prediction Confidence Score 0.691 Applicability Domain 0.727 Statistical Significance 4.30e-04 Supporting Reference Compounds 4 E-value 3.34752
Click to view 3D structure	Neuropeptide Y receptor type 2	P49146	Humans	Predicted (SEA)	Prediction Confidence Score 0.686 Applicability Domain 0.764 Statistical Significance 8.90e-04 Supporting Reference Compounds 57 E-value 6.92858
Click to view 3D structure	Glucagon-like peptide 2 receptor	Q9Z0W0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.682 Applicability Domain 0.682 Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Glucagon-like peptide 1 receptor	O35659	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.658 Applicability Domain 0.754 Statistical Significance 6.80e-04 Supporting Reference Compounds 8 E-value 5.29375
Click to view 3D structure	Dickkopf WNT-signaling pathway inhibitor 1	A6I0Z0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.646 Applicability Domain 0.646 Statistical Significance 8.70e-04 Supporting Reference Compounds 1 E-value 6.77288
Click to view 3D structure	Glucagon receptor	P30082	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.637 Applicability Domain 0.747 Statistical Significance 0.001 Supporting Reference Compounds 15 E-value 8.01847
Click to view 3D structure	Glucagon receptor	P47871	Humans	Predicted (SEA)	Prediction Confidence Score 0.634 Applicability Domain 0.701 Statistical Significance 7.60e-04 Supporting Reference Compounds 46 E-value 5.91654
Click to view 3D structure	Gastric inhibitory polypeptide receptor	P48546	Humans	Predicted (SEA)	Prediction Confidence Score 0.633 Applicability Domain 0.727 Statistical Significance 3.00e-04 Supporting Reference Compounds 22 E-value 2.33548
Click to view 3D structure	Neuropeptide Y receptor type 1	P25929	Humans	Predicted (SEA)	Prediction Confidence Score 0.63 Applicability Domain 0.747 Statistical Significance 0.001 Supporting Reference Compounds 65 E-value 8.17417
Click to view 3D structure	Glucagon receptor	Q61606	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.629 Applicability Domain 0.754 Statistical Significance 6.80e-04 Supporting Reference Compounds 13 E-value 5.29375
Click to view 3D structure	Mucin-1	P15941	Humans	Predicted (SEA)	Prediction Confidence Score 0.627 Applicability Domain 0.627 Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	Phospholipid-transporting ATPase ABCA1	P41233	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.621 Applicability Domain 0.621 Statistical Significance 3.00e-04 Supporting Reference Compounds 1 E-value 2.33548
Click to view 3D structure	Glucagon-like peptide 1 receptor	F8V479	Macaca fascicularis	Predicted (SEA)	Prediction Confidence Score 0.612 Applicability Domain 0.669 Statistical Significance 5.20e-04 Supporting Reference Compounds 3 E-value 4.04816
Click to view 3D structure	AP-1 complex subunit beta-1	Q10567	Humans	Predicted (SEA)	Prediction Confidence Score 0.6 Applicability Domain 0.6 Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 9.809
Click to view 3D structure	G-protein coupled receptor 15	P49685	Humans	Predicted (SEA)	Prediction Confidence Score 0.595 Applicability Domain 0.595 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	G protein-coupled receptor kinase 3	P26818	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.593 Applicability Domain 0.593 Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.9767
Click to view 3D structure	Monofunctional C1-tetrahydrofolate synthase, mitochondrial	Q6UB35	Humans	Predicted (SEA)	Prediction Confidence Score 0.59 Applicability Domain 0.59 Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Growth/differentiation factor 8	O14793	Humans	Predicted (SEA)	Prediction Confidence Score 0.589 Applicability Domain 0.655 Statistical Significance 3.80e-04 Supporting Reference Compounds 2 E-value 2.95827
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.587 Applicability Domain 0.72 Statistical Significance 0.0034 Supporting Reference Compounds 427 E-value 26.3909
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.585 Applicability Domain 0.72 Statistical Significance 0.0026 Supporting Reference Compounds 199 E-value 20.63

Concentrations

Not Available

External Links

Identifiers

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available