(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C39H47N3O6S — CID 100588168

About (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100588168) has the molecular formula C39H47N3O6S and a molecular weight of 685.89 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100588168
• Molecular Formula: C39H47N3O6S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.32
• IUPAC Name: (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C39H47N3O6S/c1-7-8-20-40-39(44)35(24-31-15-10-9-11-16-31)41(26-32-17-13-12-14-30(32)4)38(43)27-42(33-22-28(2)21-29(3)23-33)49(45,46)34-18-19-36(47-5)37(25-34)48-6/h9-19,21-23,25,35H,7-8,20,24,26-27H2,1-6H3,(H,40,44)/t35-/m0/s1
• InChIKey: JOZKLAFZXKTHLD-DHUJRADRSA-N
• XLogP: 6.38
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100588168) is (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is JOZKLAFZXKTHLD-DHUJRADRSA-N. The full InChI is InChI=1S/C39H47N3O6S/c1-7-8-20-40-39(44)35(24-31-15-10-9-11-16-31)41(26-32-17-13-12-14-30(32)4)38(43)27-42(33-22-28(2)21-29(3)23-33)49(45,46)34-18-19-36(47-5)37(25-34)48-6/h9-19,21-23,25,35H,7-8,20,24,26-27H2,1-6H3,(H,40,44)/t35-/m0/s1.

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

(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 685.89 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100588168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).