(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H45N2O5S2- — CID 91457455

About (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91457455) has the molecular formula C32H45N2O5S2- and a molecular weight of 601.86 g/mol. Its IUPAC name is (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 91457455
• Molecular Formula: C32H45N2O5S2-
• Molecular Weight: 601.86 g/mol
• Exact Mass: 601.28
• IUPAC Name: (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CCCCS(=O)(=O)N(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1
• InChI: InChI=1S/C32H46N2O5S2/c1-4-5-21-41(38,39)34(19-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-20-40-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/p-1/t30-/m0/s1
• InChIKey: FVWRJAQQNHHTMO-PMERELPUSA-M
• XLogP: 5.17
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 91457455) is (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCCCS(=O)(=O)N(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.

What is the InChIKey of (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is FVWRJAQQNHHTMO-PMERELPUSA-M. The full InChI is InChI=1S/C32H46N2O5S2/c1-4-5-21-41(38,39)34(19-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-20-40-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/p-1/t30-/m0/s1.

What are the key properties of (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 601.86 g/mol, XLogP of 5.17, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).