[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

C25H32IN3O8S — CID 56836975

About [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (PubChem CID 56836975) has the molecular formula C25H32IN3O8S and a molecular weight of 661.52 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• PubChem CID: 56836975
• Molecular Formula: C25H32IN3O8S
• Molecular Weight: 661.52 g/mol
• Exact Mass: 661.10
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(I)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H32IN3O8S/c1-17(2)14-28(38(34,35)22-9-7-20(8-10-22)29(32)33)15-24(30)23(13-18-3-5-19(26)6-4-18)27-25(31)37-21-11-12-36-16-21/h3-10,17,21,23-24,30H,11-16H2,1-2H3,(H,27,31)/t21-,23-,24+/m0/s1
• InChIKey: XYQKTYUMZZDSOU-OEMFJLHTSA-N
• XLogP: 3.33
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (CID 56836975) is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(I)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The InChIKey is XYQKTYUMZZDSOU-OEMFJLHTSA-N. The full InChI is InChI=1S/C25H32IN3O8S/c1-17(2)14-28(38(34,35)22-9-7-20(8-10-22)29(32)33)15-24(30)23(13-18-3-5-19(26)6-4-18)27-25(31)37-21-11-12-36-16-21/h3-10,17,21,23-24,30H,11-16H2,1-2H3,(H,27,31)/t21-,23-,24+/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate has a molecular weight of 661.52 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 56836975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).