(2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

C37H52N8O6S2 — CID 87193434

About (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 87193434) has the molecular formula C37H52N8O6S2 and a molecular weight of 769.01 g/mol. Its IUPAC name is (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 87193434
• Molecular Formula: C37H52N8O6S2
• Molecular Weight: 769.01 g/mol
• Exact Mass: 768.35
• IUPAC Name: (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]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(/C=N/O)cc1)N1CCN(Cc2csc(/C=N/N(C)C)n2)C1=O
• InChI: InChI=1S/C37H52N8O6S2/c1-7-27(4)35(45-18-17-43(37(45)48)23-30-25-52-34(40-30)21-38-42(5)6)36(47)41-32(19-28-11-9-8-10-12-28)33(46)24-44(22-26(2)3)53(50,51)31-15-13-29(14-16-31)20-39-49/h8-16,20-21,25-27,32-33,35,46,49H,7,17-19,22-24H2,1-6H3,(H,41,47)/b38-21+,39-20+/t27-,32-,33+,35-/m0/s1
• InChIKey: GXYLZUAJJHOADO-UMAVPOPOSA-N
• XLogP: 3.93
• TPSA: 171.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.01
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 87193434) is (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]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(/C=N/O)cc1)N1CCN(Cc2csc(/C=N/N(C)C)n2)C1=O.

What is the InChIKey of (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is GXYLZUAJJHOADO-UMAVPOPOSA-N. The full InChI is InChI=1S/C37H52N8O6S2/c1-7-27(4)35(45-18-17-43(37(45)48)23-30-25-52-34(40-30)21-38-42(5)6)36(47)41-32(19-28-11-9-8-10-12-28)33(46)24-44(22-26(2)3)53(50,51)31-15-13-29(14-16-31)20-39-49/h8-16,20-21,25-27,32-33,35,46,49H,7,17-19,22-24H2,1-6H3,(H,41,47)/b38-21+,39-20+/t27-,32-,33+,35-/m0/s1.

What are the key properties of (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 769.01 g/mol, XLogP of 3.93, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[[2-[(E)-(dimethylhydrazinylidene)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 87193434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).