(2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H38N4O3S — CID 90825504

About (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 90825504) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 90825504
• Molecular Formula: C31H38N4O3S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.27
• IUPAC Name: (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CN(CC2CCCCC2)c2cnccn2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C31H38N4O3S/c1-22-8-6-7-11-25(22)27-18-24(12-13-26(27)30(36)34-28(31(37)38)14-17-39-2)21-35(29-19-32-15-16-33-29)20-23-9-4-3-5-10-23/h6-8,11-13,15-16,18-19,23,28H,3-5,9-10,14,17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t28-/m0/s1
• InChIKey: YIAROHYQOWQHAE-NDEPHWFRSA-N
• XLogP: 5.98
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 90825504) is (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(CC2CCCCC2)c2cnccn2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YIAROHYQOWQHAE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-22-8-6-7-11-25(22)27-18-24(12-13-26(27)30(36)34-28(31(37)38)14-17-39-2)21-35(29-19-32-15-16-33-29)20-23-9-4-3-5-10-23/h6-8,11-13,15-16,18-19,23,28H,3-5,9-10,14,17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t28-/m0/s1.

What are the key properties of (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 546.74 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 90825504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).