(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H33FN4O6S — CID 100513423

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100513423) has the molecular formula C33H33FN4O6S and a molecular weight of 632.71 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100513423
• Molecular Formula: C33H33FN4O6S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.21
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H33FN4O6S/c1-24(2)35-33(40)31(21-25-9-5-3-6-10-25)36(22-26-13-15-27(34)16-14-26)32(39)23-37(28-17-19-29(20-18-28)38(41)42)45(43,44)30-11-7-4-8-12-30/h3-20,24,31H,21-23H2,1-2H3,(H,35,40)/t31-/m1/s1
• InChIKey: ROMWFSNLIRYSCB-WJOKGBTCSA-N
• XLogP: 5.09
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100513423) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is ROMWFSNLIRYSCB-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33FN4O6S/c1-24(2)35-33(40)31(21-25-9-5-3-6-10-25)36(22-26-13-15-27(34)16-14-26)32(39)23-37(28-17-19-29(20-18-28)38(41)42)45(43,44)30-11-7-4-8-12-30/h3-20,24,31H,21-23H2,1-2H3,(H,35,40)/t31-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 632.71 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100513423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).