N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide

C31H38N4O8S2 — CID 25097372

About N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide

N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 25097372) has the molecular formula C31H38N4O8S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 25097372
• Molecular Formula: C31H38N4O8S2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.21
• IUPAC Name: N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(c2sc(C)nc2C)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H38N4O8S2/c1-5-19(2)15-34(45(39,40)23-11-12-26-27(14-23)42-18-41-26)16-25(36)24(13-22-9-7-6-8-10-22)33-29(37)28-17-35(31(38)43-28)30-20(3)32-21(4)44-30/h6-12,14,19,24-25,28,36H,5,13,15-18H2,1-4H3,(H,33,37)/t19-,24+,25-,28?/m1/s1
• InChIKey: GZVLBMZFZHCLDY-BEYXCHBSSA-N
• XLogP: 3.64
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 25097372) is N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide is CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(c2sc(C)nc2C)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is GZVLBMZFZHCLDY-BEYXCHBSSA-N. The full InChI is InChI=1S/C31H38N4O8S2/c1-5-19(2)15-34(45(39,40)23-11-12-26-27(14-23)42-18-41-26)16-25(36)24(13-22-9-7-6-8-10-22)33-29(37)28-17-35(31(38)43-28)30-20(3)32-21(4)44-30/h6-12,14,19,24-25,28,36H,5,13,15-18H2,1-4H3,(H,33,37)/t19-,24+,25-,28?/m1/s1.

What are the key properties of N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?

N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 658.80 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 25097372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).