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

C31H46N4O5S — CID 21335260

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

N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 21335260) has the molecular formula C31H46N4O5S and a molecular weight of 586.80 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 21335260
• Molecular Formula: C31H46N4O5S
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.32
• IUPAC Name: N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(NC(=O)CNC1CC1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H46N4O5S/c1-23(2)21-34(41(39,40)26-14-10-7-11-15-26)22-28(36)27(18-24-12-8-6-9-13-24)35(30(38)19-31(3,4)5)33-29(37)20-32-25-16-17-25/h6-15,23,25,27-28,32,36H,16-22H2,1-5H3,(H,33,37)/t27-,28+/m0/s1
• InChIKey: UFRJCSOLFPIZIN-WUFINQPMSA-N
• XLogP: 3.35
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	3.35
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,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 21335260) is N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

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

The canonical SMILES for N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(NC(=O)CNC1CC1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccccc1.

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

The InChIKey is UFRJCSOLFPIZIN-WUFINQPMSA-N. The full InChI is InChI=1S/C31H46N4O5S/c1-23(2)21-34(41(39,40)26-14-10-7-11-15-26)22-28(36)27(18-24-12-8-6-9-13-24)35(30(38)19-31(3,4)5)33-29(37)20-32-25-16-17-25/h6-15,23,25,27-28,32,36H,16-22H2,1-5H3,(H,33,37)/t27-,28+/m0/s1.

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

N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 586.80 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 21335260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).