N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

C38H50N8O6S — CID 140559633

About N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 140559633) has the molecular formula C38H50N8O6S and a molecular weight of 746.94 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• PubChem CID: 140559633
• Molecular Formula: C38H50N8O6S
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.36
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• SMILES: CCC(C)C(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2nc3cccnc3n2C)C1=O
• InChI: InChI=1S/C38H50N8O6S/c1-6-27(4)35(46-20-19-44(38(46)49)25-34-41-31-13-10-18-39-36(31)43(34)5)37(48)42-32(21-28-11-8-7-9-12-28)33(47)24-45(23-26(2)3)53(51,52)30-16-14-29(15-17-30)22-40-50/h7-18,22,26-27,32-33,35,47,50H,6,19-21,23-25H2,1-5H3,(H,42,48)/b40-22+/t27?,32-,33+,35?/m0/s1
• InChIKey: ZZUMSVBKUBUUQH-KEMKLVRGSA-N
• XLogP: 3.86
• TPSA: 173.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 140559633) is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is CCC(C)C(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2nc3cccnc3n2C)C1=O.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The InChIKey is ZZUMSVBKUBUUQH-KEMKLVRGSA-N. The full InChI is InChI=1S/C38H50N8O6S/c1-6-27(4)35(46-20-19-44(38(46)49)25-34-41-31-13-10-18-39-36(31)43(34)5)37(48)42-32(21-28-11-8-7-9-12-28)33(47)24-45(23-26(2)3)53(51,52)30-16-14-29(15-17-30)22-40-50/h7-18,22,26-27,32-33,35,47,50H,6,19-21,23-25H2,1-5H3,(H,42,48)/b40-22+/t27?,32-,33+,35?/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 746.94 g/mol, XLogP of 3.86, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 140559633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).