(5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide

C29H37N5O6S2 — CID 118421568

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

(5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 118421568) has the molecular formula C29H37N5O6S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide
• PubChem CID: 118421568
• Molecular Formula: C29H37N5O6S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.22
• IUPAC Name: (5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide
• SMILES: CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(Cc2cncs2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C29H37N5O6S2/c1-3-20(2)15-34(42(38,39)24-11-9-22(30)10-12-24)17-26(35)25(13-21-7-5-4-6-8-21)32-28(36)27-18-33(29(37)40-27)16-23-14-31-19-41-23/h4-12,14,19-20,25-27,35H,3,13,15-18,30H2,1-2H3,(H,32,36)/t20-,25+,26-,27+/m1/s1
• InChIKey: KOHFJXOWMIPRKS-YJECHUCRSA-N
• XLogP: 2.87
• TPSA: 155.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide (CID 118421568) is (5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide.

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

The canonical SMILES for (5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide is CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(Cc2cncs2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is KOHFJXOWMIPRKS-YJECHUCRSA-N. The full InChI is InChI=1S/C29H37N5O6S2/c1-3-20(2)15-34(42(38,39)24-11-9-22(30)10-12-24)17-26(35)25(13-21-7-5-4-6-8-21)32-28(36)27-18-33(29(37)40-27)16-23-14-31-19-41-23/h4-12,14,19-20,25-27,35H,3,13,15-18,30H2,1-2H3,(H,32,36)/t20-,25+,26-,27+/m1/s1.

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

(5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 2.87, 14 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-[(4-aminophenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(1,3-thiazol-5-ylmethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 118421568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).