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

C28H37N5O7S — CID 57010274

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

N-[(2R)-3-[3-cyanopropanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 57010274) has the molecular formula C28H37N5O7S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[(2R)-3-[3-cyanopropanoyl-[[2-(methylamino)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-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 57010274
• Molecular Formula: C28H37N5O7S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[(2R)-3-[3-cyanopropanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: CNCC(=O)NN(C(=O)CCC#N)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H37N5O7S/c1-20(2)17-32(41(37,38)22-11-12-25-26(15-22)40-19-39-25)18-24(34)23(14-21-8-5-4-6-9-21)33(28(36)10-7-13-29)31-27(35)16-30-3/h4-6,8-9,11-12,15,20,23-24,30,34H,7,10,14,16-19H2,1-3H3,(H,31,35)/t23?,24-/m1/s1
• InChIKey: HMYOHIBLSRCOJO-XMMISQBUSA-N
• XLogP: 1.42
• TPSA: 161.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
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-(methylamino)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-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 57010274) is N-[(2R)-3-[3-cyanopropanoyl-[[2-(methylamino)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-(methylamino)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-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is CNCC(=O)NN(C(=O)CCC#N)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is HMYOHIBLSRCOJO-XMMISQBUSA-N. The full InChI is InChI=1S/C28H37N5O7S/c1-20(2)17-32(41(37,38)22-11-12-25-26(15-22)40-19-39-25)18-24(34)23(14-21-8-5-4-6-9-21)33(28(36)10-7-13-29)31-27(35)16-30-3/h4-6,8-9,11-12,15,20,23-24,30,34H,7,10,14,16-19H2,1-3H3,(H,31,35)/t23?,24-/m1/s1.

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

N-[(2R)-3-[3-cyanopropanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 587.70 g/mol, XLogP of 1.42, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[3-cyanopropanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 57010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).