N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

C32H46N4O7S — CID 57238409

About N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 57238409) has the molecular formula C32H46N4O7S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 57238409
• Molecular Formula: C32H46N4O7S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.31
• IUPAC Name: N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: CC(C)CN(C[C@@H](O)C(Cc1ccccc1)N(NC(=O)[C@@H]1CCCN1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H46N4O7S/c1-22(2)19-35(44(40,41)24-13-14-28-29(17-24)43-21-42-28)20-27(37)26(16-23-10-7-6-8-11-23)36(30(38)18-32(3,4)5)34-31(39)25-12-9-15-33-25/h6-8,10-11,13-14,17,22,25-27,33,37H,9,12,15-16,18-21H2,1-5H3,(H,34,39)/t25-,26?,27+/m0/s1
• InChIKey: ITQPFEHIPLLECT-DRXLFZDCSA-N
• XLogP: 3.08
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 57238409) is N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

What is the SMILES notation for N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The canonical SMILES for N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is CC(C)CN(C[C@@H](O)C(Cc1ccccc1)N(NC(=O)[C@@H]1CCCN1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The InChIKey is ITQPFEHIPLLECT-DRXLFZDCSA-N. The full InChI is InChI=1S/C32H46N4O7S/c1-22(2)19-35(44(40,41)24-13-14-28-29(17-24)43-21-42-28)20-27(37)26(16-23-10-7-6-8-11-23)36(30(38)18-32(3,4)5)34-31(39)25-12-9-15-33-25/h6-8,10-11,13-14,17,22,25-27,33,37H,9,12,15-16,18-21H2,1-5H3,(H,34,39)/t25-,26?,27+/m0/s1.

What are the key properties of N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 630.81 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 57238409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).