(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide

C32H37FN4O7S — CID 125062545

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125062545) has the molecular formula C32H37FN4O7S and a molecular weight of 640.73 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 125062545
• Molecular Formula: C32H37FN4O7S
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.24
• IUPAC Name: (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C32H37FN4O7S/c1-22-9-18-29(19-30(22)37(40)41)45(42,43)36(27-14-16-28(44-3)17-15-27)21-31(38)35(20-24-10-12-25(33)13-11-24)23(2)32(39)34-26-7-5-4-6-8-26/h9-19,23,26H,4-8,20-21H2,1-3H3,(H,34,39)/t23-/m1/s1
• InChIKey: YQEZGPAGBMNAIR-HSZRJFAPSA-N
• XLogP: 5.11
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	5.11
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-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125062545) is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is YQEZGPAGBMNAIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37FN4O7S/c1-22-9-18-29(19-30(22)37(40)41)45(42,43)36(27-14-16-28(44-3)17-15-27)21-31(38)35(20-24-10-12-25(33)13-11-24)23(2)32(39)34-26-7-5-4-6-8-26/h9-19,23,26H,4-8,20-21H2,1-3H3,(H,34,39)/t23-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 640.73 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125062545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).