(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C29H40N2O4S — CID 10601855

About (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10601855) has the molecular formula C29H40N2O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10601855
• Molecular Formula: C29H40N2O4S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.27
• IUPAC Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CN[C@H](CO)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C29H40N2O4S/c1-20-8-6-7-11-24(20)26-17-22(18-30-23(19-32)16-21-9-4-3-5-10-21)12-13-25(26)28(33)31-27(29(34)35)14-15-36-2/h6-8,11-13,17,21,23,27,30,32H,3-5,9-10,14-16,18-19H2,1-2H3,(H,31,33)(H,34,35)/t23-,27-/m0/s1
• InChIKey: BQPCQHREHFDITQ-HOFKKMOUSA-N
• XLogP: 5.02
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10601855) is (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN[C@H](CO)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is BQPCQHREHFDITQ-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H40N2O4S/c1-20-8-6-7-11-24(20)26-17-22(18-30-23(19-32)16-21-9-4-3-5-10-21)12-13-25(26)28(33)31-27(29(34)35)14-15-36-2/h6-8,11-13,17,21,23,27,30,32H,3-5,9-10,14-16,18-19H2,1-2H3,(H,31,33)(H,34,35)/t23-,27-/m0/s1.

What are the key properties of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 512.72 g/mol, XLogP of 5.02, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10601855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).