N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

C35H48N4O5S — CID 57085303

About N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 57085303) has the molecular formula C35H48N4O5S and a molecular weight of 636.86 g/mol. Its IUPAC name is N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 57085303
• Molecular Formula: C35H48N4O5S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.33
• IUPAC Name: N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
• SMILES: CC(C)CN(C[C@@H](O)C(Cc1ccccc1)N(NC(=O)CNCc1ccccc1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H48N4O5S/c1-27(2)25-38(45(43,44)30-19-13-8-14-20-30)26-32(40)31(21-28-15-9-6-10-16-28)39(34(42)22-35(3,4)5)37-33(41)24-36-23-29-17-11-7-12-18-29/h6-20,27,31-32,36,40H,21-26H2,1-5H3,(H,37,41)/t31?,32-/m1/s1
• InChIKey: FRZZWJQILHMNSV-IADGFXSZSA-N
• XLogP: 4.39
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 57085303) is N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)C(Cc1ccccc1)N(NC(=O)CNCc1ccccc1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is FRZZWJQILHMNSV-IADGFXSZSA-N. The full InChI is InChI=1S/C35H48N4O5S/c1-27(2)25-38(45(43,44)30-19-13-8-14-20-30)26-32(40)31(21-28-15-9-6-10-16-28)39(34(42)22-35(3,4)5)37-33(41)24-36-23-29-17-11-7-12-18-29/h6-20,27,31-32,36,40H,21-26H2,1-5H3,(H,37,41)/t31?,32-/m1/s1.

What are the key properties of N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 636.86 g/mol, XLogP of 4.39, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 57085303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).