(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide

C35H45F3N6O6S2 — CID 87193231

About (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide (PubChem CID 87193231) has the molecular formula C35H45F3N6O6S2 and a molecular weight of 766.91 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide
• PubChem CID: 87193231
• Molecular Formula: C35H45F3N6O6S2
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.28
• IUPAC Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide
• 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(F)(F)F)n2)C1=O
• InChI: InChI=1S/C35H45F3N6O6S2/c1-5-24(4)31(44-16-15-42(34(44)47)20-27-22-51-33(40-27)35(36,37)38)32(46)41-29(17-25-9-7-6-8-10-25)30(45)21-43(19-23(2)3)52(49,50)28-13-11-26(12-14-28)18-39-48/h6-14,18,22-24,29-31,45,48H,5,15-17,19-21H2,1-4H3,(H,41,46)/b39-18+/t24-,29-,30+,31-/m0/s1
• InChIKey: JWPMCTPAMLQSOU-JLLOOKASSA-N
• XLogP: 5.06
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide (CID 87193231) is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide.

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

The canonical SMILES for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide 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(F)(F)F)n2)C1=O.

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

The InChIKey is JWPMCTPAMLQSOU-JLLOOKASSA-N. The full InChI is InChI=1S/C35H45F3N6O6S2/c1-5-24(4)31(44-16-15-42(34(44)47)20-27-22-51-33(40-27)35(36,37)38)32(46)41-29(17-25-9-7-6-8-10-25)30(45)21-43(19-23(2)3)52(49,50)28-13-11-26(12-14-28)18-39-48/h6-14,18,22-24,29-31,45,48H,5,15-17,19-21H2,1-4H3,(H,41,46)/b39-18+/t24-,29-,30+,31-/m0/s1.

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

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide has a molecular weight of 766.91 g/mol, XLogP of 5.06, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 87193231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).