(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H40IN3O4S — CID 125082980

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125082980) has the molecular formula C37H40IN3O4S and a molecular weight of 749.72 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125082980
• Molecular Formula: C37H40IN3O4S
• Molecular Weight: 749.72 g/mol
• Exact Mass: 749.18
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C37H40IN3O4S/c1-28-17-19-30(20-18-28)26-40(35(25-29-11-5-2-6-12-29)37(43)39-32-13-7-3-8-14-32)36(42)27-41(33-23-21-31(38)22-24-33)46(44,45)34-15-9-4-10-16-34/h2,4-6,9-12,15-24,32,35H,3,7-8,13-14,25-27H2,1H3,(H,39,43)/t35-/m1/s1
• InChIKey: PEEKSTFPDOUVNV-PGUFJCEWSA-N
• XLogP: 6.88
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125082980) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is PEEKSTFPDOUVNV-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H40IN3O4S/c1-28-17-19-30(20-18-28)26-40(35(25-29-11-5-2-6-12-29)37(43)39-32-13-7-3-8-14-32)36(42)27-41(33-23-21-31(38)22-24-33)46(44,45)34-15-9-4-10-16-34/h2,4-6,9-12,15-24,32,35H,3,7-8,13-14,25-27H2,1H3,(H,39,43)/t35-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 749.72 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125082980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).