N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C32H42N4O7S — CID 18662668

About N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 18662668) has the molecular formula C32H42N4O7S and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 18662668
• Molecular Formula: C32H42N4O7S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.28
• IUPAC Name: N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: C#CCCC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H42N4O7S/c1-4-5-13-31(38)36(34-32(39)26-12-9-16-33-26)27(19-24-10-7-6-8-11-24)28(37)22-35(21-23(2)3)44(40,41)25-14-15-29-30(20-25)43-18-17-42-29/h1,6-8,10-11,14-15,20,23,26-28,33,37H,5,9,12-13,16-19,21-22H2,2-3H3,(H,34,39)/t26?,27-,28+/m0/s1
• InChIKey: AZEAQYCISJPZJH-GUQXXGRISA-N
• XLogP: 2.10
• 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	626.78
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 18662668) is N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C#CCCC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is AZEAQYCISJPZJH-GUQXXGRISA-N. The full InChI is InChI=1S/C32H42N4O7S/c1-4-5-13-31(38)36(34-32(39)26-12-9-16-33-26)27(19-24-10-7-6-8-11-24)28(37)22-35(21-23(2)3)44(40,41)25-14-15-29-30(20-25)43-18-17-42-29/h1,6-8,10-11,14-15,20,23,26-28,33,37H,5,9,12-13,16-19,21-22H2,2-3H3,(H,34,39)/t26?,27-,28+/m0/s1.

What are the key properties of N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 626.78 g/mol, XLogP of 2.10, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-2-hydroxy-3-[pent-4-ynoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 18662668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).