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

C30H44N4O7S — CID 21335333

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

N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 21335333) has the molecular formula C30H44N4O7S and a molecular weight of 604.77 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 21335333
• Molecular Formula: C30H44N4O7S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.29
• IUPAC Name: N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(NC(=O)[C@H](C)N)C(=O)CC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H44N4O7S/c1-20(2)17-33(42(38,39)23-12-13-26-27(15-23)41-19-40-26)18-25(35)24(14-22-10-8-7-9-11-22)34(32-29(37)21(3)31)28(36)16-30(4,5)6/h7-13,15,20-21,24-25,35H,14,16-19,31H2,1-6H3,(H,32,37)/t21-,24-,25+/m0/s1
• InChIKey: PRRXCTCCCJWNPW-GVXSCFBNSA-N
• XLogP: 2.68
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	2.68
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,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 21335333) is N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

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

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

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

The InChIKey is PRRXCTCCCJWNPW-GVXSCFBNSA-N. The full InChI is InChI=1S/C30H44N4O7S/c1-20(2)17-33(42(38,39)23-12-13-26-27(15-23)41-19-40-26)18-25(35)24(14-22-10-8-7-9-11-22)34(32-29(37)21(3)31)28(36)16-30(4,5)6/h7-13,15,20-21,24-25,35H,14,16-19,31H2,1-6H3,(H,32,37)/t21-,24-,25+/m0/s1.

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

N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 604.77 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 21335333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).