3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid

C30H38N2O4S — CID 22997566

IUPAC3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(NC1(C(=O)NC(Cc2ccc(C3CCCCC3)cc2)C(=O)O)CCCC1)C(S)Cc1ccccc1
InChIInChI=1S/C30H38N2O4S/c33-27(26(37)20-21-9-3-1-4-10-21)32-30(17-7-8-18-30)29(36)31-25(28(34)35)19-22-13-15-24(16-14-22)23-11-5-2-6-12-23/h1,3-4,9-10,13-16,23,25-26,37H,2,5-8,11-12,17-20H2,(H,31,36)(H,32,33)(H,34,35)
InChIKeyRQQPBDSGICDGGL-UHFFFAOYSA-N
MW522.71 g/mol
LogP4.82
Rot. Bonds10

About 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid

3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 22997566) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID22997566
Molecular FormulaC30H38N2O4S
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC Name3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(NC1(C(=O)NC(Cc2ccc(C3CCCCC3)cc2)C(=O)O)CCCC1)C(S)Cc1ccccc1
InChIInChI=1S/C30H38N2O4S/c33-27(26(37)20-21-9-3-1-4-10-21)32-30(17-7-8-18-30)29(36)31-25(28(34)35)19-22-13-15-24(16-14-22)23-11-5-2-6-12-23/h1,3-4,9-10,13-16,23,25-26,37H,2,5-8,11-12,17-20H2,(H,31,36)(H,32,33)(H,34,35)
InChIKeyRQQPBDSGICDGGL-UHFFFAOYSA-N
XLogP4.82
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid 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)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45290696
(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid
CID 87919002
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid
CID 101394377
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid (CID 22997566) is 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid is O=C(NC1(C(=O)NC(Cc2ccc(C3CCCCC3)cc2)C(=O)O)CCCC1)C(S)Cc1ccccc1.
What is the InChIKey of 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is RQQPBDSGICDGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4S/c33-27(26(37)20-21-9-3-1-4-10-21)32-30(17-7-8-18-30)29(36)31-25(28(34)35)19-22-13-15-24(16-14-22)23-11-5-2-6-12-23/h1,3-4,9-10,13-16,23,25-26,37H,2,5-8,11-12,17-20H2,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid?
3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 522.71 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 22997566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).