(2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid

C32H44N2O5S — CID 163924083

About (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid

(2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid (PubChem CID 163924083) has the molecular formula C32H44N2O5S and a molecular weight of 568.78 g/mol. Its IUPAC name is (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid
• PubChem CID: 163924083
• Molecular Formula: C32H44N2O5S
• Molecular Weight: 568.78 g/mol
• Exact Mass: 568.30
• IUPAC Name: (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid
• SMILES: C=C[C@H](NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)CCCC)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C32H44N2O5S/c1-4-6-21-40(38,39)34(20-12-16-25-14-8-7-9-15-25)23-26-18-19-28(31(35)33-30(5-2)32(36)37)29(22-26)27-17-11-10-13-24(27)3/h5,10-11,13,17-19,22,25,30H,2,4,6-9,12,14-16,20-21,23H2,1,3H3,(H,33,35)(H,36,37)/t30-/m0/s1
• InChIKey: RCYCMTAACXEIKY-PMERELPUSA-N
• XLogP: 6.32
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid?

The IUPAC name of (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid (CID 163924083) is (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid.

What is the SMILES notation for (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid?

The canonical SMILES for (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid is C=C[C@H](NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)CCCC)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid?

The InChIKey is RCYCMTAACXEIKY-PMERELPUSA-N. The full InChI is InChI=1S/C32H44N2O5S/c1-4-6-21-40(38,39)34(20-12-16-25-14-8-7-9-15-25)23-26-18-19-28(31(35)33-30(5-2)32(36)37)29(22-26)27-17-11-10-13-24(27)3/h5,10-11,13,17-19,22,25,30H,2,4,6-9,12,14-16,20-21,23H2,1,3H3,(H,33,35)(H,36,37)/t30-/m0/s1.

What are the key properties of (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid?

(2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid has a molecular weight of 568.78 g/mol, XLogP of 6.32, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid is sourced from PubChem (CID 163924083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).