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

C31H42N2O4S — CID 57024301

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

(2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57024301) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 57024301
• Molecular Formula: C31H42N2O4S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.29
• IUPAC Name: (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(=O)NC(CCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)C1CCCCC1
• InChI: InChI=1S/C31H42N2O4S/c1-4-29(34)32-27(23-11-6-5-7-12-23)17-15-22-14-16-25(26(20-22)24-13-9-8-10-21(24)2)30(35)33-28(31(36)37)18-19-38-3/h8-10,13-14,16,20,23,27-28H,4-7,11-12,15,17-19H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)/t27?,28-/m0/s1
• InChIKey: OIEQXQGPOHGPHX-CPRJBALCSA-N
• XLogP: 6.01
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 57024301) is (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCC(=O)NC(CCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)C1CCCCC1.

What is the InChIKey of (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is OIEQXQGPOHGPHX-CPRJBALCSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-4-29(34)32-27(23-11-6-5-7-12-23)17-15-22-14-16-25(26(20-22)24-13-9-8-10-21(24)2)30(35)33-28(31(36)37)18-19-38-3/h8-10,13-14,16,20,23,27-28H,4-7,11-12,15,17-19H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)/t27?,28-/m0/s1.

What are the key properties of (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 538.75 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57024301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).