N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C39H47N3O8S — CID 133153538

About N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153538) has the molecular formula C39H47N3O8S and a molecular weight of 717.89 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133153538
• Molecular Formula: C39H47N3O8S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.31
• IUPAC Name: N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C39H47N3O8S/c1-7-28(3)40-39(44)35(24-29-13-10-9-11-14-29)41(26-30-15-12-16-33(23-30)47-4)38(43)27-42(31-17-19-32(20-18-31)50-8-2)51(45,46)34-21-22-36(48-5)37(25-34)49-6/h9-23,25,28,35H,7-8,24,26-27H2,1-6H3,(H,40,44)
• InChIKey: BWKDFQKMWIRTFG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133153538) is N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is BWKDFQKMWIRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O8S/c1-7-28(3)40-39(44)35(24-29-13-10-9-11-14-29)41(26-30-15-12-16-33(23-30)47-4)38(43)27-42(31-17-19-32(20-18-31)50-8-2)51(45,46)34-21-22-36(48-5)37(25-34)49-6/h9-23,25,28,35H,7-8,24,26-27H2,1-6H3,(H,40,44).

What are the key properties of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 717.89 g/mol, XLogP of 5.86, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).