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

C36H39BrN4O7S — CID 100667216

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100667216) has the molecular formula C36H39BrN4O7S and a molecular weight of 751.70 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100667216
• Molecular Formula: C36H39BrN4O7S
• Molecular Weight: 751.70 g/mol
• Exact Mass: 750.17
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H39BrN4O7S/c1-4-5-20-38-36(43)34(22-27-10-7-6-8-11-27)39(24-28-12-9-13-29(37)21-28)35(42)25-40(30-15-17-31(48-3)18-16-30)49(46,47)32-19-14-26(2)33(23-32)41(44)45/h6-19,21,23,34H,4-5,20,22,24-25H2,1-3H3,(H,38,43)/t34-/m1/s1
• InChIKey: PCJDFMUSHXHTHN-UUWRZZSWSA-N
• XLogP: 6.43
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100667216) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is PCJDFMUSHXHTHN-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39BrN4O7S/c1-4-5-20-38-36(43)34(22-27-10-7-6-8-11-27)39(24-28-12-9-13-29(37)21-28)35(42)25-40(30-15-17-31(48-3)18-16-30)49(46,47)32-19-14-26(2)33(23-32)41(44)45/h6-19,21,23,34H,4-5,20,22,24-25H2,1-3H3,(H,38,43)/t34-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 751.70 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100667216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).