N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide

C27H36N4O7S — CID 132628640

About N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132628640) has the molecular formula C27H36N4O7S and a molecular weight of 560.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide
• PubChem CID: 132628640
• Molecular Formula: C27H36N4O7S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C27H36N4O7S/c1-20(27(33)28-22-12-8-5-9-13-22)29(17-16-21-10-6-4-7-11-21)26(32)19-30(39(3,36)37)24-18-23(31(34)35)14-15-25(24)38-2/h4,6-7,10-11,14-15,18,20,22H,5,8-9,12-13,16-17,19H2,1-3H3,(H,28,33)
• InChIKey: ZVZSNJTXAMWJJN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.28
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 N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide?

The IUPAC name of N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132628640) is N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide.

What is the SMILES notation for N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide?

The canonical SMILES for N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide?

The InChIKey is ZVZSNJTXAMWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7S/c1-20(27(33)28-22-12-8-5-9-13-22)29(17-16-21-10-6-4-7-11-21)26(32)19-30(39(3,36)37)24-18-23(31(34)35)14-15-25(24)38-2/h4,6-7,10-11,14-15,18,20,22H,5,8-9,12-13,16-17,19H2,1-3H3,(H,28,33).

What are the key properties of N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide?

N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 560.67 g/mol, XLogP of 3.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132628640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).