(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H42N2O4S — CID 54080186

IUPAC(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CCCNC(=O)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H42N2O4S/c1-22-9-6-7-13-25(22)27-21-24(12-8-19-32-29(34)17-15-23-10-4-3-5-11-23)14-16-26(27)30(35)33-28(31(36)37)18-20-38-2/h6-7,9,13-14,16,21,23,28H,3-5,8,10-12,15,17-20H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1
InChIKeyMMOAGMKCAKJUJN-NDEPHWFRSA-N
MW538.75 g/mol
LogP6.01
Rot. Bonds14

About (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 54080186) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID54080186
Molecular FormulaC31H42N2O4S
Molecular Weight538.75 g/mol
Exact Mass538.29
IUPAC Name(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CCCNC(=O)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H42N2O4S/c1-22-9-6-7-13-25(22)27-21-24(12-8-19-32-29(34)17-15-23-10-4-3-5-11-23)14-16-26(27)30(35)33-28(31(36)37)18-20-38-2/h6-7,9,13-14,16,21,23,28H,3-5,8,10-12,15,17-20H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1
InChIKeyMMOAGMKCAKJUJN-NDEPHWFRSA-N
XLogP6.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic 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

2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173218976
(2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57024301
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
2-[[4-[2-[cyclohexylmethyl(cyclohexyloxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699174
CID 70229467
CID 70229467
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 54080186) is (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CCCNC(=O)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MMOAGMKCAKJUJN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-22-9-6-7-13-25(22)27-21-24(12-8-19-32-29(34)17-15-23-10-4-3-5-11-23)14-16-26(27)30(35)33-28(31(36)37)18-20-38-2/h6-7,9,13-14,16,21,23,28H,3-5,8,10-12,15,17-20H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 538.75 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54080186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).