N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide

C34H38Cl2N4O9S — CID 145483913

About N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide

N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide (PubChem CID 145483913) has the molecular formula C34H38Cl2N4O9S and a molecular weight of 749.67 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide
• PubChem CID: 145483913
• Molecular Formula: C34H38Cl2N4O9S
• Molecular Weight: 749.67 g/mol
• Exact Mass: 748.17
• IUPAC Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide
• SMILES: CC(C)NC(=O)c1cccc(N2CC(C(=O)NC(Cc3ccccc3)C(O)CN(C[C@@H](Cl)CCl)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
• InChI: InChI=1S/C34H38Cl2N4O9S/c1-21(2)37-32(42)23-9-6-10-25(14-23)40-19-31(49-34(40)44)33(43)38-27(13-22-7-4-3-5-8-22)28(41)18-39(17-24(36)16-35)50(45,46)26-11-12-29-30(15-26)48-20-47-29/h3-12,14-15,21,24,27-28,31,41H,13,16-20H2,1-2H3,(H,37,42)(H,38,43)/t24-,27?,28?,31?/m0/s1
• InChIKey: FMZKJJXFEOBINU-UKBIFABKSA-N
• XLogP: 3.50
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide (CID 145483913) is N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide is CC(C)NC(=O)c1cccc(N2CC(C(=O)NC(Cc3ccccc3)C(O)CN(C[C@@H](Cl)CCl)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1.

What is the InChIKey of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide?

The InChIKey is FMZKJJXFEOBINU-UKBIFABKSA-N. The full InChI is InChI=1S/C34H38Cl2N4O9S/c1-21(2)37-32(42)23-9-6-10-25(14-23)40-19-31(49-34(40)44)33(43)38-27(13-22-7-4-3-5-8-22)28(41)18-39(17-24(36)16-35)50(45,46)26-11-12-29-30(15-26)48-20-47-29/h3-12,14-15,21,24,27-28,31,41H,13,16-20H2,1-2H3,(H,37,42)(H,38,43)/t24-,27?,28?,31?/m0/s1.

What are the key properties of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide?

N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide has a molecular weight of 749.67 g/mol, XLogP of 3.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2,3-dichloropropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 145483913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).