(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide

C20H32N4O3S — CID 155937510

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C20H32N4O3S/c1-28-12-10-17(22)19(26)24-18(13-15-7-3-2-4-8-15)20(27)23-16(14-25)9-5-6-11-21/h2-4,7-8,14,16-18H,5-6,9-13,21-22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyFCDOVZHJSKOIQH-BZSNNMDCSA-N
MW408.57 g/mol
LogP0.61
Rot. Bonds14

About (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide (PubChem CID 155937510) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
PubChem CID155937510
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C20H32N4O3S/c1-28-12-10-17(22)19(26)24-18(13-15-7-3-2-4-8-15)20(27)23-16(14-25)9-5-6-11-21/h2-4,7-8,14,16-18H,5-6,9-13,21-22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyFCDOVZHJSKOIQH-BZSNNMDCSA-N
XLogP0.61
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19998948
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998198
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 16750072
benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14488967
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18307328
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19998189
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18251941
4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18307123
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19997392
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18299409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide (CID 155937510) is (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is FCDOVZHJSKOIQH-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-28-12-10-17(22)19(26)24-18(13-15-7-3-2-4-8-15)20(27)23-16(14-25)9-5-6-11-21/h2-4,7-8,14,16-18H,5-6,9-13,21-22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 408.57 g/mol, XLogP of 0.61, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 155937510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).