(2R,3S)-N-[(2S)-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

C38H50N8O5S — CID 89103583

About (2R,3S)-N-[(2S)-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

(2R,3S)-N-[(2S)-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 89103583) has the molecular formula C38H50N8O5S and a molecular weight of 730.94 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-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: (2R,3S)-N-[(2S)-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: 89103583
• Molecular Formula: C38H50N8O5S
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.36
• IUPAC Name: (2R,3S)-N-[(2S)-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: CC[C@H](C)[C@H](C(=O)N[C@H](CCN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)Cc1ccccc1)N1CCN(Cc2nc3cccnc3n2C)C1=O
• InChI: InChI=1S/C38H50N8O5S/c1-6-28(4)35(46-22-21-44(38(46)48)26-34-42-33-13-10-19-39-36(33)43(34)5)37(47)41-31(23-29-11-8-7-9-12-29)18-20-45(25-27(2)3)52(50,51)32-16-14-30(15-17-32)24-40-49/h7-17,19,24,27-28,31,35,49H,6,18,20-23,25-26H2,1-5H3,(H,41,47)/b40-24+/t28-,31+,35+/m0/s1
• InChIKey: MGCLAPFUQKILIR-HMFUNPFDSA-N
• XLogP: 4.89
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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 (2R,3S)-N-[(2S)-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 (2R,3S)-N-[(2S)-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 89103583) is (2R,3S)-N-[(2S)-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 (2R,3S)-N-[(2S)-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 (2R,3S)-N-[(2S)-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 CC[C@H](C)[C@H](C(=O)N[C@H](CCN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)Cc1ccccc1)N1CCN(Cc2nc3cccnc3n2C)C1=O.

What is the InChIKey of (2R,3S)-N-[(2S)-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 MGCLAPFUQKILIR-HMFUNPFDSA-N. The full InChI is InChI=1S/C38H50N8O5S/c1-6-28(4)35(46-22-21-44(38(46)48)26-34-42-33-13-10-19-39-36(33)43(34)5)37(47)41-31(23-29-11-8-7-9-12-29)18-20-45(25-27(2)3)52(50,51)32-16-14-30(15-17-32)24-40-49/h7-17,19,24,27-28,31,35,49H,6,18,20-23,25-26H2,1-5H3,(H,41,47)/b40-24+/t28-,31+,35+/m0/s1.

What are the key properties of (2R,3S)-N-[(2S)-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?

(2R,3S)-N-[(2S)-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 730.94 g/mol, XLogP of 4.89, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-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 89103583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).