(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C33H38N4O7S2 — CID 58359188

About (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58359188) has the molecular formula C33H38N4O7S2 and a molecular weight of 666.82 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 58359188
• Molecular Formula: C33H38N4O7S2
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.22
• IUPAC Name: (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(C(C)O)cc2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C33H38N4O7S2/c1-21(2)17-36(46(42,43)26-13-14-27-31(16-26)45-20-34-27)18-29(39)28(15-23-7-5-4-6-8-23)35-32(40)30-19-37(33(41)44-30)25-11-9-24(10-12-25)22(3)38/h4-14,16,20-22,28-30,38-39H,15,17-19H2,1-3H3,(H,35,40)/t22?,28-,29+,30-/m0/s1
• InChIKey: GKOOPPXUWPOXSY-RMBTXUEYSA-N
• XLogP: 4.11
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58359188) is (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(C(C)O)cc2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is GKOOPPXUWPOXSY-RMBTXUEYSA-N. The full InChI is InChI=1S/C33H38N4O7S2/c1-21(2)17-36(46(42,43)26-13-14-27-31(16-26)45-20-34-27)18-29(39)28(15-23-7-5-4-6-8-23)35-32(40)30-19-37(33(41)44-30)25-11-9-24(10-12-25)22(3)38/h4-14,16,20-22,28-30,38-39H,15,17-19H2,1-3H3,(H,35,40)/t22?,28-,29+,30-/m0/s1.

What are the key properties of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 666.82 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58359188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).