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

C31H36Cl2N4O7S — CID 100703083

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (PubChem CID 100703083) has the molecular formula C31H36Cl2N4O7S and a molecular weight of 679.62 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
• PubChem CID: 100703083
• Molecular Formula: C31H36Cl2N4O7S
• Molecular Weight: 679.62 g/mol
• Exact Mass: 678.17
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H36Cl2N4O7S/c1-6-21(4)34-31(39)26(7-2)35(18-22-9-11-23(32)12-10-22)30(38)19-36(28-16-24(33)13-15-29(28)44-5)45(42,43)25-14-8-20(3)27(17-25)37(40)41/h8-17,21,26H,6-7,18-19H2,1-5H3,(H,34,39)/t21-,26+/m0/s1
• InChIKey: NOOFQUANEOQGTG-HFZDXXHNSA-N
• XLogP: 6.14
• 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	679.62
LogP ≤ 5	6.14
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 (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (CID 100703083) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.

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

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

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

The InChIKey is NOOFQUANEOQGTG-HFZDXXHNSA-N. The full InChI is InChI=1S/C31H36Cl2N4O7S/c1-6-21(4)34-31(39)26(7-2)35(18-22-9-11-23(32)12-10-22)30(38)19-36(28-16-24(33)13-15-29(28)44-5)45(42,43)25-14-8-20(3)27(17-25)37(40)41/h8-17,21,26H,6-7,18-19H2,1-5H3,(H,34,39)/t21-,26+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide has a molecular weight of 679.62 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100703083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).