(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H44N2O3S — CID 90887372

About (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 90887372) has the molecular formula C34H44N2O3S and a molecular weight of 560.80 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 90887372
• Molecular Formula: C34H44N2O3S
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.31
• IUPAC Name: (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCCCN(CCCc1ccccc1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C34H44N2O3S/c1-4-5-11-21-36(22-12-16-27-14-7-6-8-15-27)25-28-18-19-30(31(24-28)29-17-10-9-13-26(29)2)33(37)35-32(34(38)39)20-23-40-3/h6-10,13-15,17-19,24,32H,4-5,11-12,16,20-23,25H2,1-3H3,(H,35,37)(H,38,39)/t32-/m0/s1
• InChIKey: SCMNUMGXBQAGRW-YTTGMZPUSA-N
• XLogP: 7.22
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 90887372) is (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCCN(CCCc1ccccc1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is SCMNUMGXBQAGRW-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H44N2O3S/c1-4-5-11-21-36(22-12-16-27-14-7-6-8-15-27)25-28-18-19-30(31(24-28)29-17-10-9-13-26(29)2)33(37)35-32(34(38)39)20-23-40-3/h6-10,13-15,17-19,24,32H,4-5,11-12,16,20-23,25H2,1-3H3,(H,35,37)(H,38,39)/t32-/m0/s1.

What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 560.80 g/mol, XLogP of 7.22, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 90887372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).