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

C29H39N5O7S — CID 91289520

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

N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 91289520) has the molecular formula C29H39N5O7S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 91289520
• Molecular Formula: C29H39N5O7S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.26
• IUPAC Name: N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]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)CN(C)C)C(=O)CCC#N)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H39N5O7S/c1-21(2)17-33(42(38,39)23-12-13-26-27(16-23)41-20-40-26)18-25(35)24(15-22-9-6-5-7-10-22)34(29(37)11-8-14-30)31-28(36)19-32(3)4/h5-7,9-10,12-13,16,21,24-25,35H,8,11,15,17-20H2,1-4H3,(H,31,36)/t24?,25-/m1/s1
• InChIKey: BAPZMWIHRPRNQK-WUBHUQEYSA-N
• XLogP: 1.76
• TPSA: 152.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 91289520) is N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

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

The canonical SMILES for N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]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)CN(C)C)C(=O)CCC#N)S(=O)(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is BAPZMWIHRPRNQK-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H39N5O7S/c1-21(2)17-33(42(38,39)23-12-13-26-27(16-23)41-20-40-26)18-25(35)24(15-22-9-6-5-7-10-22)34(29(37)11-8-14-30)31-28(36)19-32(3)4/h5-7,9-10,12-13,16,21,24-25,35H,8,11,15,17-20H2,1-4H3,(H,31,36)/t24?,25-/m1/s1.

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

N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 601.73 g/mol, XLogP of 1.76, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[3-cyanopropanoyl-[[2-(dimethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 91289520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).