(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H35ClN4O6S — CID 100502118

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100502118) has the molecular formula C31H35ClN4O6S and a molecular weight of 627.16 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100502118
• Molecular Formula: C31H35ClN4O6S
• Molecular Weight: 627.16 g/mol
• Exact Mass: 626.20
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C31H35ClN4O6S/c1-22-15-16-27(36(39)40)19-28(22)35(43(2,41)42)21-30(37)34(20-24-11-8-12-25(32)17-24)29(18-23-9-4-3-5-10-23)31(38)33-26-13-6-7-14-26/h3-5,8-12,15-17,19,26,29H,6-7,13-14,18,20-21H2,1-2H3,(H,33,38)/t29-/m0/s1
• InChIKey: IKHSKIHKFIXPOL-LJAQVGFWSA-N
• XLogP: 5.02
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.16
LogP ≤ 5	5.02
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-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100502118) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is IKHSKIHKFIXPOL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35ClN4O6S/c1-22-15-16-27(36(39)40)19-28(22)35(43(2,41)42)21-30(37)34(20-24-11-8-12-25(32)17-24)29(18-23-9-4-3-5-10-23)31(38)33-26-13-6-7-14-26/h3-5,8-12,15-17,19,26,29H,6-7,13-14,18,20-21H2,1-2H3,(H,33,38)/t29-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 627.16 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100502118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).