2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C39H47N3O8S — CID 133233034

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233034) has the molecular formula C39H47N3O8S and a molecular weight of 717.89 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133233034
• Molecular Formula: C39H47N3O8S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.31
• IUPAC Name: 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C39H47N3O8S/c1-27(2)24-40-39(44)34(21-29-13-9-8-10-14-29)41(25-30-15-11-12-28(3)20-30)38(43)26-42(33-22-31(47-4)16-18-35(33)48-5)51(45,46)32-17-19-36(49-6)37(23-32)50-7/h8-20,22-23,27,34H,21,24-26H2,1-7H3,(H,40,44)
• InChIKey: GFPSFTOJVJXGFQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233034) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is GFPSFTOJVJXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O8S/c1-27(2)24-40-39(44)34(21-29-13-9-8-10-14-29)41(25-30-15-11-12-28(3)20-30)38(43)26-42(33-22-31(47-4)16-18-35(33)48-5)51(45,46)32-17-19-36(49-6)37(23-32)50-7/h8-20,22-23,27,34H,21,24-26H2,1-7H3,(H,40,44).

What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 717.89 g/mol, XLogP of 5.64, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).