N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C34H50N4O7S — CID 57303458

About N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 57303458) has the molecular formula C34H50N4O7S and a molecular weight of 658.86 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 57303458
• Molecular Formula: C34H50N4O7S
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.34
• IUPAC Name: N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: CC[C@H](C)CC(=O)N(NC(=O)CN1CCCC1)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H50N4O7S/c1-5-26(4)19-34(41)38(35-33(40)24-36-15-9-10-16-36)29(20-27-11-7-6-8-12-27)30(39)23-37(22-25(2)3)46(42,43)28-13-14-31-32(21-28)45-18-17-44-31/h6-8,11-14,21,25-26,29-30,39H,5,9-10,15-20,22-24H2,1-4H3,(H,35,40)/t26-,29?,30+/m0/s1
• InChIKey: YATOCTKJWXOWLF-DDXWFKLPSA-N
• XLogP: 3.47
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
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)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 57303458) is N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

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

The canonical SMILES for N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC[C@H](C)CC(=O)N(NC(=O)CN1CCCC1)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is YATOCTKJWXOWLF-DDXWFKLPSA-N. The full InChI is InChI=1S/C34H50N4O7S/c1-5-26(4)19-34(41)38(35-33(40)24-36-15-9-10-16-36)29(20-27-11-7-6-8-12-27)30(39)23-37(22-25(2)3)46(42,43)28-13-14-31-32(21-28)45-18-17-44-31/h6-8,11-14,21,25-26,29-30,39H,5,9-10,15-20,22-24H2,1-4H3,(H,35,40)/t26-,29?,30+/m0/s1.

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

N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 658.86 g/mol, XLogP of 3.47, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 57303458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).