(5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

C33H30F3N3O7S2 — CID 69123274

About (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 69123274) has the molecular formula C33H30F3N3O7S2 and a molecular weight of 701.75 g/mol. Its IUPAC name is (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 69123274
• Molecular Formula: C33H30F3N3O7S2
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.15
• IUPAC Name: (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC(=O)c1ccc(N2C[C@@H](C(=O)NC(Cc3ccccc3)[C@@H](O)CN(Cc3cccs3)S(=O)(=O)c3cc(F)c(F)cc3F)OC2=O)cc1
• InChI: InChI=1S/C33H30F3N3O7S2/c1-20(40)22-9-11-23(12-10-22)39-19-30(46-33(39)43)32(42)37-28(14-21-6-3-2-4-7-21)29(41)18-38(17-24-8-5-13-47-24)48(44,45)31-16-26(35)25(34)15-27(31)36/h2-13,15-16,28-30,41H,14,17-19H2,1H3,(H,37,42)/t28?,29-,30-/m0/s1
• InChIKey: QBDOJPKXUDNOBE-WYMOGZRNSA-N
• XLogP: 4.67
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 69123274) is (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is CC(=O)c1ccc(N2C[C@@H](C(=O)NC(Cc3ccccc3)[C@@H](O)CN(Cc3cccs3)S(=O)(=O)c3cc(F)c(F)cc3F)OC2=O)cc1.

What is the InChIKey of (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is QBDOJPKXUDNOBE-WYMOGZRNSA-N. The full InChI is InChI=1S/C33H30F3N3O7S2/c1-20(40)22-9-11-23(12-10-22)39-19-30(46-33(39)43)32(42)37-28(14-21-6-3-2-4-7-21)29(41)18-38(17-24-8-5-13-47-24)48(44,45)31-16-26(35)25(34)15-27(31)36/h2-13,15-16,28-30,41H,14,17-19H2,1H3,(H,37,42)/t28?,29-,30-/m0/s1.

What are the key properties of (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

(5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 701.75 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 69123274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).