(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C32H39ClN4O7S — CID 125106185

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125106185) has the molecular formula C32H39ClN4O7S and a molecular weight of 659.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 125106185
• Molecular Formula: C32H39ClN4O7S
• Molecular Weight: 659.21 g/mol
• Exact Mass: 658.22
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C32H39ClN4O7S/c1-7-23(5)34-32(39)27(8-2)35(19-24-12-9-21(3)10-13-24)31(38)20-36(29-17-25(33)14-16-30(29)44-6)45(42,43)26-15-11-22(4)28(18-26)37(40)41/h9-18,23,27H,7-8,19-20H2,1-6H3,(H,34,39)/t23-,27-/m0/s1
• InChIKey: ZFVGJQDRLFBEMN-HOFKKMOUSA-N
• XLogP: 5.79
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.21
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 125106185) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The InChIKey is ZFVGJQDRLFBEMN-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H39ClN4O7S/c1-7-23(5)34-32(39)27(8-2)35(19-24-12-9-21(3)10-13-24)31(38)20-36(29-17-25(33)14-16-30(29)44-6)45(42,43)26-15-11-22(4)28(18-26)37(40)41/h9-18,23,27H,7-8,19-20H2,1-6H3,(H,34,39)/t23-,27-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 659.21 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125106185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).