(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C31H34BrClN4O7S — CID 125080774

About (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125080774) has the molecular formula C31H34BrClN4O7S and a molecular weight of 722.06 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
• PubChem CID: 125080774
• Molecular Formula: C31H34BrClN4O7S
• Molecular Weight: 722.06 g/mol
• Exact Mass: 720.10
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H34BrClN4O7S/c1-20-8-14-26(17-27(20)37(40)41)45(42,43)36(28-16-24(33)13-15-29(28)44-3)19-30(38)35(18-22-9-11-23(32)12-10-22)21(2)31(39)34-25-6-4-5-7-25/h8-17,21,25H,4-7,18-19H2,1-3H3,(H,34,39)/t21-/m1/s1
• InChIKey: ACMRXLTVFGZHJV-OAQYLSRUSA-N
• XLogP: 6.00
• 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	722.06
LogP ≤ 5	6.00
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)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125080774) is (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?

The InChIKey is ACMRXLTVFGZHJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34BrClN4O7S/c1-20-8-14-26(17-27(20)37(40)41)45(42,43)36(28-16-24(33)13-15-29(28)44-3)19-30(38)35(18-22-9-11-23(32)12-10-22)21(2)31(39)34-25-6-4-5-7-25/h8-17,21,25H,4-7,18-19H2,1-3H3,(H,34,39)/t21-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 722.06 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).