(2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C32H41N3O6S — CID 100593867

About (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100593867) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100593867
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
• InChI: InChI=1S/C32H41N3O6S/c1-6-7-18-33-32(37)29(20-25-13-9-8-10-14-25)34(22-26-15-11-12-24(2)19-26)31(36)23-35(42(5,38)39)28-17-16-27(40-3)21-30(28)41-4/h8-17,19,21,29H,6-7,18,20,22-23H2,1-5H3,(H,33,37)/t29-/m1/s1
• InChIKey: VFGRRJDVSHVBTK-GDLZYMKVSA-N
• XLogP: 4.33
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	4.33
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 (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100593867) is (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.

What is the InChIKey of (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is VFGRRJDVSHVBTK-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-7-18-33-32(37)29(20-25-13-9-8-10-14-25)34(22-26-15-11-12-24(2)19-26)31(36)23-35(42(5,38)39)28-17-16-27(40-3)21-30(28)41-4/h8-17,19,21,29H,6-7,18,20,22-23H2,1-5H3,(H,33,37)/t29-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 595.76 g/mol, XLogP of 4.33, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).