(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

C31H34Cl2N4O6S — CID 100531333

About (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100531333) has the molecular formula C31H34Cl2N4O6S and a molecular weight of 661.61 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100531333
• Molecular Formula: C31H34Cl2N4O6S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.16
• IUPAC Name: (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C31H34Cl2N4O6S/c1-21-12-15-26(37(40)41)18-28(21)36(44(2,42)43)20-30(38)35(19-23-13-14-24(32)17-27(23)33)29(16-22-8-4-3-5-9-22)31(39)34-25-10-6-7-11-25/h3-5,8-9,12-15,17-18,25,29H,6-7,10-11,16,19-20H2,1-2H3,(H,34,39)/t29-/m0/s1
• InChIKey: JBXWDFZEELKVKP-LJAQVGFWSA-N
• XLogP: 5.67
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	5.67
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)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 100531333) is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is JBXWDFZEELKVKP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Cl2N4O6S/c1-21-12-15-26(37(40)41)18-28(21)36(44(2,42)43)20-30(38)35(19-23-13-14-24(32)17-27(23)33)29(16-22-8-4-3-5-9-22)31(39)34-25-10-6-7-11-25/h3-5,8-9,12-15,17-18,25,29H,6-7,10-11,16,19-20H2,1-2H3,(H,34,39)/t29-/m0/s1.

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

(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 661.61 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100531333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).