(5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide

C33H38F3N3O8S — CID 70287485

About (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide

(5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide (PubChem CID 70287485) has the molecular formula C33H38F3N3O8S and a molecular weight of 693.74 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide
• PubChem CID: 70287485
• Molecular Formula: C33H38F3N3O8S
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.23
• IUPAC Name: (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide
• SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C33H38F3N3O8S/c1-3-22(2)18-38(48(44,45)27-14-12-24(21-40)13-15-27)19-29(41)28(16-23-8-5-4-6-9-23)37-31(42)30-20-39(32(43)46-30)25-10-7-11-26(17-25)47-33(34,35)36/h4-15,17,22,28-30,40-41H,3,16,18-21H2,1-2H3,(H,37,42)/t22-,28-,29+,30-/m0/s1
• InChIKey: UDJWGQBCYHDGGU-GFCLLLPWSA-N
• XLogP: 4.23
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide?

The IUPAC name of (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide (CID 70287485) is (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1.

What is the InChIKey of (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide?

The InChIKey is UDJWGQBCYHDGGU-GFCLLLPWSA-N. The full InChI is InChI=1S/C33H38F3N3O8S/c1-3-22(2)18-38(48(44,45)27-14-12-24(21-40)13-15-27)19-29(41)28(16-23-8-5-4-6-9-23)37-31(42)30-20-39(32(43)46-30)25-10-7-11-26(17-25)47-33(34,35)36/h4-15,17,22,28-30,40-41H,3,16,18-21H2,1-2H3,(H,37,42)/t22-,28-,29+,30-/m0/s1.

What are the key properties of (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide?

(5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide has a molecular weight of 693.74 g/mol, XLogP of 4.23, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 70287485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).