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

C38H40BrClN4O7S — CID 125076775

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

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125076775) has the molecular formula C38H40BrClN4O7S and a molecular weight of 812.18 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-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125076775
• Molecular Formula: C38H40BrClN4O7S
• Molecular Weight: 812.18 g/mol
• Exact Mass: 810.15
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C38H40BrClN4O7S/c1-26-13-19-32(23-33(26)44(47)48)52(49,50)43(34-22-30(40)18-20-36(34)51-2)25-37(45)42(24-28-14-16-29(39)17-15-28)35(21-27-9-5-3-6-10-27)38(46)41-31-11-7-4-8-12-31/h3,5-6,9-10,13-20,22-23,31,35H,4,7-8,11-12,21,24-25H2,1-2H3,(H,41,46)/t35-/m1/s1
• InChIKey: KCXLGFCQSXWAHB-PGUFJCEWSA-N
• XLogP: 7.61
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.18
LogP ≤ 5	7.61
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-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125076775) is (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)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-cyclohexyl-3-phenylpropanamide?

The InChIKey is KCXLGFCQSXWAHB-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H40BrClN4O7S/c1-26-13-19-32(23-33(26)44(47)48)52(49,50)43(34-22-30(40)18-20-36(34)51-2)25-37(45)42(24-28-14-16-29(39)17-15-28)35(21-27-9-5-3-6-10-27)38(46)41-31-11-7-4-8-12-31/h3,5-6,9-10,13-20,22-23,31,35H,4,7-8,11-12,21,24-25H2,1-2H3,(H,41,46)/t35-/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-cyclohexyl-3-phenylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 812.18 g/mol, XLogP of 7.61, 14 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-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125076775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).