(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C32H38N4O7S — CID 125083171

About (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125083171) has the molecular formula C32H38N4O7S and a molecular weight of 622.74 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125083171
• Molecular Formula: C32H38N4O7S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.25
• IUPAC Name: (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C32H38N4O7S/c1-23-13-15-25(16-14-23)21-34(29(19-24-9-5-4-6-10-24)32(38)33-26-11-7-8-12-26)31(37)22-35(44(3,41)42)28-20-27(36(39)40)17-18-30(28)43-2/h4-6,9-10,13-18,20,26,29H,7-8,11-12,19,21-22H2,1-3H3,(H,33,38)/t29-/m1/s1
• InChIKey: BJXPZKDLDHJHRF-GDLZYMKVSA-N
• XLogP: 4.38
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	4.38
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)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125083171) is (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is BJXPZKDLDHJHRF-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H38N4O7S/c1-23-13-15-25(16-14-23)21-34(29(19-24-9-5-4-6-10-24)32(38)33-26-11-7-8-12-26)31(37)22-35(44(3,41)42)28-20-27(36(39)40)17-18-30(28)43-2/h4-6,9-10,13-18,20,26,29H,7-8,11-12,19,21-22H2,1-3H3,(H,33,38)/t29-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 622.74 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125083171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).