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

C28H34ClN3O7S — CID 57214798

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

N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 57214798) has the molecular formula C28H34ClN3O7S and a molecular weight of 592.11 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 57214798
• Molecular Formula: C28H34ClN3O7S
• Molecular Weight: 592.11 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: C#CCCC(=O)N(NC(=O)CCl)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H34ClN3O7S/c1-4-5-11-28(35)32(30-27(34)16-29)23(14-21-9-7-6-8-10-21)24(33)18-31(17-20(2)3)40(36,37)22-12-13-25-26(15-22)39-19-38-25/h1,6-10,12-13,15,20,23-24,33H,5,11,14,16-19H2,2-3H3,(H,30,34)/t23-,24+/m0/s1
• InChIKey: RDERQPQSCKMOGQ-BJKOFHAPSA-N
• XLogP: 2.55
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.11
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 57214798) is N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

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

The canonical SMILES for N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is C#CCCC(=O)N(NC(=O)CCl)[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-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?

The InChIKey is RDERQPQSCKMOGQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H34ClN3O7S/c1-4-5-11-28(35)32(30-27(34)16-29)23(14-21-9-7-6-8-10-21)24(33)18-31(17-20(2)3)40(36,37)22-12-13-25-26(15-22)39-19-38-25/h1,6-10,12-13,15,20,23-24,33H,5,11,14,16-19H2,2-3H3,(H,30,34)/t23-,24+/m0/s1.

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

N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 592.11 g/mol, XLogP of 2.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[[(2-chloroacetyl)amino]-pent-4-ynoylamino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 57214798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).