(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

C36H48N6O8S2 — CID 90764099

About (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 90764099) has the molecular formula C36H48N6O8S2 and a molecular weight of 756.95 g/mol. Its IUPAC name is (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 90764099
• Molecular Formula: C36H48N6O8S2
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.30
• IUPAC Name: (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)n1cc(O)n(Cc2csc(NC(C)=O)n2)c1=O
• InChI: InChI=1S/C36H48N6O8S2/c1-7-24(4)33(42-21-32(45)41(36(42)47)19-27-22-51-35(38-27)37-25(5)43)34(46)39-30(17-26-11-9-8-10-12-26)31(44)20-40(18-23(2)3)52(48,49)29-15-13-28(50-6)14-16-29/h8-16,21-24,30-31,33,44-45H,7,17-20H2,1-6H3,(H,39,46)(H,37,38,43)/t24-,30-,31+,33-/m0/s1
• InChIKey: BUTDYGZCTPJEMN-FYJKFJNMSA-N
• XLogP: 3.85
• TPSA: 185.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 90764099) is (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)n1cc(O)n(Cc2csc(NC(C)=O)n2)c1=O.

What is the InChIKey of (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is BUTDYGZCTPJEMN-FYJKFJNMSA-N. The full InChI is InChI=1S/C36H48N6O8S2/c1-7-24(4)33(42-21-32(45)41(36(42)47)19-27-22-51-35(38-27)37-25(5)43)34(46)39-30(17-26-11-9-8-10-12-26)31(44)20-40(18-23(2)3)52(48,49)29-15-13-28(50-6)14-16-29/h8-16,21-24,30-31,33,44-45H,7,17-20H2,1-6H3,(H,39,46)(H,37,38,43)/t24-,30-,31+,33-/m0/s1.

What are the key properties of (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 756.95 g/mol, XLogP of 3.85, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 90764099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).