(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide (CED0163935)

Record Information

Version

1.0

Creation Date

2016-06-03 10:01:11 UTC

Update Date

2026-03-27 00:36:48 UTC

Accession Number

CHEM042610

Identification

Common Name

Class

Small Molecule

Description

(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 652.72 g/mol, (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide is a heavy molecule. It has the chemical formula C25H44N14O7. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S)-3,6-Diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidate	Generator

Chemical Formula

C₂₅H₄₄N₁₄O₇

Average Molecular Mass

652.718 g/mol

Monoisotopic Mass

652.352 g/mol

CAS Registry Number

Not Available

IUPAC Name

(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid

Traditional Name

(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-[(C-hydroxycarbonimidoylamino)methylidene]-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid

SMILES

[H]\C(NC(O)=N)=C1/N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1

InChI Identifier

InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10+/t11-,12-,13-,14+,15-,18-/m0/s1

InChI Key

FRXNXDHFQYZYNA-OJBVOROPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Vinylogous amide
Guanidine
Urea
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-9.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	11.82	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	377.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	185.02 m³·mol⁻¹	ChemAxon
Polarizability	65.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01w3-0000297000-2d374a5689fd995a5049	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01x4-5200892000-19c578f919abfbb23dc2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-044j-7300920000-8078bd302b6bb497c986	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0536-4000059000-9fa6eb2f4c150e022e43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300186000-34241bd469f57e02e944	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-47707bb9f62f0c4fcdbc	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

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	RYamide receptor	P25931	Drosophila melanogaster	Predicted (SEA)	23.6662
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	Q03521	Bacillus subtilis (strain 168)	Predicted (SEA)	191.509
Click to view 3D structure	Carboxypeptidase B2	Q96IY4	Humans	Predicted (SEA)	1341.42
Click to view 3D structure	Proprotein convertase subtilisin/kexin type 4	Q6UW60	Humans	Predicted (SEA)	327.823
Click to view 3D structure	Proprotein convertase subtilisin/kexin type 6	Q63415	Rattus norvegicus	Predicted (SEA)	327.823
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	P9WMW7	Mycobacterium tuberculosis	Predicted (SEA)	210.037
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	6386.52
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	6381.07
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	6230.12
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	6187.38
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	O66465	Aquifex aeolicus (strain VF5)	Predicted (SEA)	131.098
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7713.53
Click to view 3D structure	Major capsid protein L1	P03101	Human papillomavirus 16	Predicted (SEA)	799.356
Click to view 3D structure	N-terminal Xaa-Pro-Lys N-methyltransferase 2	Q5VVY1	Humans	Predicted (SEA)	877.984
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	5856.21
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	7545.77
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	7712.6
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	5859.56
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	7676.24
Click to view 3D structure	Laccase	O94222	Trametes versicolor	Predicted (SEA)	29.8941
Click to view 3D structure	Neuromedin-U receptor 2	Q8BZ39	Mus musculus	Predicted (SEA)	1412.5
Click to view 3D structure	Plasma kallikrein	P03952	Humans	Predicted (SEA)	7332.54
Click to view 3D structure	Growth/differentiation factor 8	O14793	Humans	Predicted (SEA)	568.144
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7743.82
Click to view 3D structure	Somatostatin receptor type 2	P30874	Humans	Predicted (SEA)	6765.49