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

C38H44ClN3O6S — CID 100635901

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

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100635901) has the molecular formula C38H44ClN3O6S and a molecular weight of 706.31 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100635901
• Molecular Formula: C38H44ClN3O6S
• Molecular Weight: 706.31 g/mol
• Exact Mass: 705.26
• IUPAC Name: (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C38H44ClN3O6S/c1-6-7-19-40-38(44)34(23-29-11-9-8-10-12-29)41(25-30-13-15-31(39)16-14-30)37(43)26-42(32-21-27(2)20-28(3)22-32)49(45,46)33-17-18-35(47-4)36(24-33)48-5/h8-18,20-22,24,34H,6-7,19,23,25-26H2,1-5H3,(H,40,44)/t34-/m0/s1
• InChIKey: PGQPQBGLCRNCBC-UMSFTDKQSA-N
• XLogP: 6.73
• 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	706.31
LogP ≤ 5	6.73
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-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide (CID 100635901) is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)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-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is PGQPQBGLCRNCBC-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H44ClN3O6S/c1-6-7-19-40-38(44)34(23-29-11-9-8-10-12-29)41(25-30-13-15-31(39)16-14-30)37(43)26-42(32-21-27(2)20-28(3)22-32)49(45,46)33-17-18-35(47-4)36(24-33)48-5/h8-18,20-22,24,34H,6-7,19,23,25-26H2,1-5H3,(H,40,44)/t34-/m0/s1.

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

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 706.31 g/mol, XLogP of 6.73, 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-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100635901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).