(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C41H42ClN3O5S — CID 100639860

About (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100639860) has the molecular formula C41H42ClN3O5S and a molecular weight of 724.32 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100639860
• Molecular Formula: C41H42ClN3O5S
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.25
• IUPAC Name: (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C41H42ClN3O5S/c1-3-4-27-43-41(47)39(28-32-11-7-5-8-12-32)44(29-33-17-19-34(42)20-18-33)40(46)30-45(51(48,49)38-25-15-31(2)16-26-38)35-21-23-37(24-22-35)50-36-13-9-6-10-14-36/h5-26,39H,3-4,27-30H2,1-2H3,(H,43,47)/t39-/m0/s1
• InChIKey: MWYMDHIWAQRVIC-KDXMTYKHSA-N
• XLogP: 8.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 100639860) is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is MWYMDHIWAQRVIC-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H42ClN3O5S/c1-3-4-27-43-41(47)39(28-32-11-7-5-8-12-32)44(29-33-17-19-34(42)20-18-33)40(46)30-45(51(48,49)38-25-15-31(2)16-26-38)35-21-23-37(24-22-35)50-36-13-9-6-10-14-36/h5-26,39H,3-4,27-30H2,1-2H3,(H,43,47)/t39-/m0/s1.

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

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 724.32 g/mol, XLogP of 8.19, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).