2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H38IN3O5S — CID 133225448

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225448) has the molecular formula C35H38IN3O5S and a molecular weight of 739.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133225448
• Molecular Formula: C35H38IN3O5S
• Molecular Weight: 739.68 g/mol
• Exact Mass: 739.16
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C35H38IN3O5S/c1-26(2)23-37-35(41)33(22-27-11-6-4-7-12-27)38(24-28-13-10-14-31(21-28)44-3)34(40)25-39(30-19-17-29(36)18-20-30)45(42,43)32-15-8-5-9-16-32/h4-21,26,33H,22-25H2,1-3H3,(H,37,41)
• InChIKey: ZZHHDLJOWIHNHF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225448) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1.

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

The InChIKey is ZZHHDLJOWIHNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38IN3O5S/c1-26(2)23-37-35(41)33(22-27-11-6-4-7-12-27)38(24-28-13-10-14-31(21-28)44-3)34(40)25-39(30-19-17-29(36)18-20-30)45(42,43)32-15-8-5-9-16-32/h4-21,26,33H,22-25H2,1-3H3,(H,37,41).

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

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 739.68 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).