(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C35H35BrN4O6S — CID 100524521

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100524521) has the molecular formula C35H35BrN4O6S and a molecular weight of 719.66 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100524521
• Molecular Formula: C35H35BrN4O6S
• Molecular Weight: 719.66 g/mol
• Exact Mass: 718.15
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H35BrN4O6S/c36-28-17-15-27(16-18-28)24-38(33(23-26-9-3-1-4-10-26)35(42)37-29-11-7-8-12-29)34(41)25-39(30-19-21-31(22-20-30)40(43)44)47(45,46)32-13-5-2-6-14-32/h1-6,9-10,13-22,29,33H,7-8,11-12,23-25H2,(H,37,42)/t33-/m0/s1
• InChIKey: ABHPFZRBMJAKMV-XIFFEERXSA-N
• XLogP: 6.25
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.66
LogP ≤ 5	6.25
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 (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100524521) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is ABHPFZRBMJAKMV-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35BrN4O6S/c36-28-17-15-27(16-18-28)24-38(33(23-26-9-3-1-4-10-26)35(42)37-29-11-7-8-12-29)34(41)25-39(30-19-21-31(22-20-30)40(43)44)47(45,46)32-13-5-2-6-14-32/h1-6,9-10,13-22,29,33H,7-8,11-12,23-25H2,(H,37,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 719.66 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100524521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).