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

C35H46N4O7S — CID 21335221

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

N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 21335221) has the molecular formula C35H46N4O7S and a molecular weight of 666.84 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 21335221
• Molecular Formula: C35H46N4O7S
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.31
• IUPAC Name: N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: CC(C)CC(=O)N(NC(=O)CNCc1ccccc1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H46N4O7S/c1-25(2)17-35(42)39(37-34(41)21-36-20-28-13-9-6-10-14-28)30(18-27-11-7-5-8-12-27)31(40)23-38(22-26(3)4)47(43,44)29-15-16-32-33(19-29)46-24-45-32/h5-16,19,25-26,30-31,36,40H,17-18,20-24H2,1-4H3,(H,37,41)/t30-,31+/m0/s1
• InChIKey: ZMEKCSMQABPYIG-IOWSJCHKSA-N
• XLogP: 3.73
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	3.73
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-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 21335221) is N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

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

The canonical SMILES for N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is CC(C)CC(=O)N(NC(=O)CNCc1ccccc1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is ZMEKCSMQABPYIG-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H46N4O7S/c1-25(2)17-35(42)39(37-34(41)21-36-20-28-13-9-6-10-14-28)30(18-27-11-7-5-8-12-27)31(40)23-38(22-26(3)4)47(43,44)29-15-16-32-33(19-29)46-24-45-32/h5-16,19,25-26,30-31,36,40H,17-18,20-24H2,1-4H3,(H,37,41)/t30-,31+/m0/s1.

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

N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 666.84 g/mol, XLogP of 3.73, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 21335221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).