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

C32H36Cl2N4O6S — CID 125087410

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

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125087410) has the molecular formula C32H36Cl2N4O6S and a molecular weight of 675.64 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125087410
• Molecular Formula: C32H36Cl2N4O6S
• Molecular Weight: 675.64 g/mol
• Exact Mass: 674.17
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C32H36Cl2N4O6S/c1-22-13-15-26(38(41)42)19-29(22)37(45(2,43)44)21-31(39)36(20-24-14-16-27(33)28(34)17-24)30(18-23-9-5-3-6-10-23)32(40)35-25-11-7-4-8-12-25/h3,5-6,9-10,13-17,19,25,30H,4,7-8,11-12,18,20-21H2,1-2H3,(H,35,40)/t30-/m1/s1
• InChIKey: UVVLQNMNOKKYPZ-SSEXGKCCSA-N
• XLogP: 6.07
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	6.07
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)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 125087410) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.

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

The InChIKey is UVVLQNMNOKKYPZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36Cl2N4O6S/c1-22-13-15-26(38(41)42)19-29(22)37(45(2,43)44)21-31(39)36(20-24-14-16-27(33)28(34)17-24)30(18-23-9-5-3-6-10-23)32(40)35-25-11-7-4-8-12-25/h3,5-6,9-10,13-17,19,25,30H,4,7-8,11-12,18,20-21H2,1-2H3,(H,35,40)/t30-/m1/s1.

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

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 675.64 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125087410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).