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

C30H42F2N4O7S — CID 57283150

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

N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 57283150) has the molecular formula C30H42F2N4O7S and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 57283150
• Molecular Formula: C30H42F2N4O7S
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.27
• IUPAC Name: N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: CNCC(=O)NN(C(=O)CC(C)(C)C)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C30H42F2N4O7S/c1-20(2)18-35(44(40,41)22-12-13-25-26(15-22)43-30(31,32)42-25)19-24(37)23(14-21-10-8-7-9-11-21)36(34-27(38)17-33-6)28(39)16-29(3,4)5/h7-13,15,20,23-24,33,37H,14,16-19H2,1-6H3,(H,34,38)/t23?,24-/m1/s1
• InChIKey: VXFPSIWIJQAHIT-XMMISQBUSA-N
• XLogP: 3.14
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	3.14
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-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 57283150) is N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

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

The canonical SMILES for N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is CNCC(=O)NN(C(=O)CC(C)(C)C)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2.

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

The InChIKey is VXFPSIWIJQAHIT-XMMISQBUSA-N. The full InChI is InChI=1S/C30H42F2N4O7S/c1-20(2)18-35(44(40,41)22-12-13-25-26(15-22)43-30(31,32)42-25)19-24(37)23(14-21-10-8-7-9-11-21)36(34-27(38)17-33-6)28(39)16-29(3,4)5/h7-13,15,20,23-24,33,37H,14,16-19H2,1-6H3,(H,34,38)/t23?,24-/m1/s1.

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

N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 640.75 g/mol, XLogP of 3.14, 13 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-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 57283150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).