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

C32H36N4O6S2 — CID 58359092

About (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-methylphenyl)-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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58359092) has the molecular formula C32H36N4O6S2 and a molecular weight of 636.80 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-methylphenyl)-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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 58359092
• Molecular Formula: C32H36N4O6S2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.21
• IUPAC Name: (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: Cc1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)OC2=O)cc1
• InChI: InChI=1S/C32H36N4O6S2/c1-21(2)17-35(44(40,41)25-13-14-26-30(16-25)43-20-33-26)18-28(37)27(15-23-7-5-4-6-8-23)34-31(38)29-19-36(32(39)42-29)24-11-9-22(3)10-12-24/h4-14,16,20-21,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
• InChIKey: KXTJPAOMGQJLIJ-NHKHRBQYSA-N
• XLogP: 4.37
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylphenyl)-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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58359092) is (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is Cc1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)OC2=O)cc1.

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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is KXTJPAOMGQJLIJ-NHKHRBQYSA-N. The full InChI is InChI=1S/C32H36N4O6S2/c1-21(2)17-35(44(40,41)25-13-14-26-30(16-25)43-20-33-26)18-28(37)27(15-23-7-5-4-6-8-23)34-31(38)29-19-36(32(39)42-29)24-11-9-22(3)10-12-24/h4-14,16,20-21,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/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-methylphenyl)-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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 636.80 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58359092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).