(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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide

C40H50N6O6S2 — CID 87192842

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-[[3-(1,3-thiazol-2-yl)phenyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide (PubChem CID 87192842) has the molecular formula C40H50N6O6S2 and a molecular weight of 775.01 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-[[3-(1,3-thiazol-2-yl)phenyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide
• PubChem CID: 87192842
• Molecular Formula: C40H50N6O6S2
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.32
• 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-[[3-(1,3-thiazol-2-yl)phenyl]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(Cc2cccc(-c3nccs3)c2)C1=O
• InChI: InChI=1S/C40H50N6O6S2/c1-5-29(4)37(46-20-19-44(40(46)49)26-32-12-9-13-33(22-32)39-41-18-21-53-39)38(48)43-35(23-30-10-7-6-8-11-30)36(47)27-45(25-28(2)3)54(51,52)34-16-14-31(15-17-34)24-42-50/h6-18,21-22,24,28-29,35-37,47,50H,5,19-20,23,25-27H2,1-4H3,(H,43,48)/b42-24+/t29-,35-,36+,37-/m0/s1
• InChIKey: JAZMCILTVSZXEG-CIEHYCAFSA-N
• XLogP: 5.71
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	5.71
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-[[3-(1,3-thiazol-2-yl)phenyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide (CID 87192842) 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-[[3-(1,3-thiazol-2-yl)phenyl]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-[[3-(1,3-thiazol-2-yl)phenyl]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-[[3-(1,3-thiazol-2-yl)phenyl]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(Cc2cccc(-c3nccs3)c2)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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide?

The InChIKey is JAZMCILTVSZXEG-CIEHYCAFSA-N. The full InChI is InChI=1S/C40H50N6O6S2/c1-5-29(4)37(46-20-19-44(40(46)49)26-32-12-9-13-33(22-32)39-41-18-21-53-39)38(48)43-35(23-30-10-7-6-8-11-30)36(47)27-45(25-28(2)3)54(51,52)34-16-14-31(15-17-34)24-42-50/h6-18,21-22,24,28-29,35-37,47,50H,5,19-20,23,25-27H2,1-4H3,(H,43,48)/b42-24+/t29-,35-,36+,37-/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-[[3-(1,3-thiazol-2-yl)phenyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide has a molecular weight of 775.01 g/mol, XLogP of 5.71, 18 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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 87192842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).