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

C37H43N3O5S — CID 133225301

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

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225301) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133225301
• Molecular Formula: C37H43N3O5S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H43N3O5S/c1-5-31-18-12-13-22-34(31)40(46(43,44)33-20-10-7-11-21-33)27-36(41)39(26-30-17-14-19-32(23-30)45-4)35(37(42)38-25-28(2)3)24-29-15-8-6-9-16-29/h6-23,28,35H,5,24-27H2,1-4H3,(H,38,42)
• InChIKey: ILRHEZGYEOPJNT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225301) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1.

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

The InChIKey is ILRHEZGYEOPJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-5-31-18-12-13-22-34(31)40(46(43,44)33-20-10-7-11-21-33)27-36(41)39(26-30-17-14-19-32(23-30)45-4)35(37(42)38-25-28(2)3)24-29-15-8-6-9-16-29/h6-23,28,35H,5,24-27H2,1-4H3,(H,38,42).

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

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 641.83 g/mol, XLogP of 5.87, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).