N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide

C33H36N4O5S — CID 25254980

About N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide (PubChem CID 25254980) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide
• PubChem CID: 25254980
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3COC[C@@H]3c3nc(C)cs3)c2)c1
• InChI: InChI=1S/C33H36N4O5S/c1-22-20-43-32(35-22)29-19-42-21-37(29)33(40)26-12-7-11-25(16-26)31(39)36-28(15-23-8-4-3-5-9-23)30(38)18-34-17-24-10-6-13-27(14-24)41-2/h3-14,16,20,28-30,34,38H,15,17-19,21H2,1-2H3,(H,36,39)/t28-,29+,30+/m0/s1
• InChIKey: JNDZPYLTTTZDEH-FRXPANAUSA-N
• XLogP: 4.12
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide (CID 25254980) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3COC[C@@H]3c3nc(C)cs3)c2)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

The InChIKey is JNDZPYLTTTZDEH-FRXPANAUSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-22-20-43-32(35-22)29-19-42-21-37(29)33(40)26-12-7-11-25(16-26)31(39)36-28(15-23-8-4-3-5-9-23)30(38)18-34-17-24-10-6-13-27(14-24)41-2/h3-14,16,20,28-30,34,38H,15,17-19,21H2,1-2H3,(H,36,39)/t28-,29+,30+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide has a molecular weight of 600.74 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide is sourced from PubChem (CID 25254980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).