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

C36H39FN4O7S — CID 100646784

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

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100646784) has the molecular formula C36H39FN4O7S and a molecular weight of 690.79 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100646784
• Molecular Formula: C36H39FN4O7S
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.25
• IUPAC Name: (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H39FN4O7S/c1-4-5-21-38-36(43)34(22-27-11-7-6-8-12-27)39(24-28-13-9-10-14-32(28)37)35(42)25-40(29-16-18-30(48-3)19-17-29)49(46,47)31-20-15-26(2)33(23-31)41(44)45/h6-20,23,34H,4-5,21-22,24-25H2,1-3H3,(H,38,43)/t34-/m1/s1
• InChIKey: GVQYVANCTVWOQA-UUWRZZSWSA-N
• XLogP: 5.80
• 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	690.79
LogP ≤ 5	5.80
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)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100646784) is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is GVQYVANCTVWOQA-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39FN4O7S/c1-4-5-21-38-36(43)34(22-27-11-7-6-8-12-27)39(24-28-13-9-10-14-32(28)37)35(42)25-40(29-16-18-30(48-3)19-17-29)49(46,47)31-20-15-26(2)33(23-31)41(44)45/h6-20,23,34H,4-5,21-22,24-25H2,1-3H3,(H,38,43)/t34-/m1/s1.

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

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 690.79 g/mol, XLogP of 5.80, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100646784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).