(4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s,3r)-1-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(1s,2r)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[2-[[2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CED0311441)

Record Information
Version1.0
Creation Date2026-09-01 10:10:54 UTC
Update Date2026-09-01 10:10:54 UTC
SynCED IDCED0311441
Secondary Accession Numbers
  • CHEM357212
Identification
Common Name(4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s,3r)-1-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(1s,2r)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[2-[[2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
ClassSmall Molecule
Description
(4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s,3r)-1-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(1s,2r)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[2-[[2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has the chemical formula C77H120N18O26S. With an average molecular weight of 1,746 g/mol, (4s)-5-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s,3r)-1-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(1s,2r)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[2-[[2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC77H120N18O26S
Average Molecular MassNot Available
Monoisotopic Mass1744.834 g/mol
CAS Registry Number61512-76-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N
InChI IdentifierInChI=1S/C77H120N18O26S/c1-38(2)31-51(70(113)91-60(39(3)4)74(117)94-63(42(7)100)77(120)121)88-73(116)55-18-14-29-95(55)76(119)62(41(6)99)93-67(110)48(23-25-56(80)102)85-71(114)53(36-96)89-65(108)47(17-12-13-28-78)84-66(109)49(24-26-59(105)106)86-72(115)54(37-97)90-75(118)61(40(5)98)92-68(111)50(27-30-122-8)87-69(112)52(33-43-15-10-9-11-16-43)83-58(104)35-81-57(103)34-82-64(107)46(79)32-44-19-21-45(101)22-20-44/h9-11,15-16,19-22,38-42,46-55,60-63,96-101H,12-14,17-18,23-37,78-79H2,1-8H3,(H2,80,102)(H,81,103)(H,82,107)(H,83,104)(H,84,109)(H,85,114)(H,86,115)(H,87,112)(H,88,116)(H,89,108)(H,90,118)(H,91,113)(H,92,111)(H,93,110)(H,94,117)(H,105,106)(H,120,121)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,60+,61+,62+,63+/m1/s1
InChI KeyNXSIJWJXMWBCBX-NWKQFZAZSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSubstance-P receptorP14600Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.633
Applicability Domain
0.73
Statistical Significance
3.10e-04
Supporting Reference Compounds
34
E-value
2.41333
Click to view 3D structureDickkopf WNT-signaling pathway inhibitor 1A6I0Z0Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.632
Applicability Domain
0.632
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.64126
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)
Prediction Confidence Score
0.612
Applicability Domain
0.628
Statistical Significance
0.0019
Supporting Reference Compounds
166
E-value
14.48
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.611
Applicability Domain
0.628
Statistical Significance
0.0021
Supporting Reference Compounds
186
E-value
16.5819
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.611
Applicability Domain
0.628
Statistical Significance
0.002
Supporting Reference Compounds
199
E-value
15.8034
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.61
Applicability Domain
0.628
Statistical Significance
0.0022
Supporting Reference Compounds
229
E-value
17.2825
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.608
Applicability Domain
0.628
Statistical Significance
0.0024
Supporting Reference Compounds
532
E-value
18.8395
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.608
Applicability Domain
0.628
Statistical Significance
0.0027
Supporting Reference Compounds
427
E-value
20.7079
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.607
Applicability Domain
0.628
Statistical Significance
8.30e-04
Supporting Reference Compounds
66
E-value
6.46149
GDNF family receptor alpha-like structureClick to view 3D structureGDNF family receptor alpha-likeQ6UXV0HumansPredicted (SEA)
Prediction Confidence Score
0.596
Applicability Domain
0.596
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.596
Applicability Domain
0.628
Statistical Significance
0.0027
Supporting Reference Compounds
527
E-value
21.0193
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)
Prediction Confidence Score
0.585
Applicability Domain
0.62
Statistical Significance
0.0027
Supporting Reference Compounds
57
E-value
20.8636
Apical membrane antigen 1 structureClick to view 3D structureApical membrane antigen 1Q7KQK5Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.58
Applicability Domain
0.58
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
9.809
Mas-related G-protein coupled receptor member X2 structureClick to view 3D structureMas-related G-protein coupled receptor member X2Q96LB1HumansPredicted (SEA)
Prediction Confidence Score
0.579
Applicability Domain
0.628
Statistical Significance
2.20e-04
Supporting Reference Compounds
16
E-value
1.71268
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.577
Applicability Domain
0.615
Statistical Significance
0.0023
Supporting Reference Compounds
164
E-value
17.6718
Glucagon-like peptide 1 receptor structureClick to view 3D structureGlucagon-like peptide 1 receptorP43220HumansPredicted (SEA)
Prediction Confidence Score
0.577
Applicability Domain
0.62
Statistical Significance
0.0034
Supporting Reference Compounds
67
E-value
26.7023
Click to view 3D structureSubstance-K receptorP16610Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.577
Applicability Domain
0.617
Statistical Significance
2.30e-04
Supporting Reference Compounds
26
E-value
1.79053
Click to view 3D structureBTB/POZ domain-containing protein KCTD11Q693B1HumansPredicted (SEA)
Prediction Confidence Score
0.576
Applicability Domain
0.576
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.9053
BTB/POZ domain-containing protein KCTD12 structureClick to view 3D structureBTB/POZ domain-containing protein KCTD12Q96CX2HumansPredicted (SEA)
Prediction Confidence Score
0.574
Applicability Domain
0.574
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
G-protein coupled receptor Mth structureClick to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.573
Applicability Domain
0.573
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
10.5875
Click to view 3D structureGlucagon-1O42143Xenopus laevisPredicted (SEA)
Prediction Confidence Score
0.573
Applicability Domain
0.573
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.73115
Click to view 3D structureNeuromedin-K receptorP16177Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.57
Applicability Domain
0.617
Statistical Significance
3.20e-04
Supporting Reference Compounds
31
E-value
2.49118
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
0.614
Statistical Significance
0.0027
Supporting Reference Compounds
65
E-value
21.0193
Click to view 3D structureSclerostinQ99P67Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
0.563
Statistical Significance
0.002
Supporting Reference Compounds
1
E-value
15.5698
Telomeric repeat-binding factor 2 structureClick to view 3D structureTelomeric repeat-binding factor 2Q15554HumansPredicted (SEA)
Prediction Confidence Score
0.557
Applicability Domain
0.557
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available