2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C38H52N6O7S — CID 140559550

About 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 140559550) has the molecular formula C38H52N6O7S and a molecular weight of 736.94 g/mol. Its IUPAC name is 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 140559550
• Molecular Formula: C38H52N6O7S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.36
• IUPAC Name: 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C(C)O)n2)C1=O)C(C)(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C38H52N6O7S/c1-26(2)23-43(52(50,51)31-17-15-29(16-18-31)22-39-49)25-34(46)33(21-28-11-8-7-9-12-28)41-36(47)35(38(4,5)6)44-20-19-42(37(44)48)24-30-13-10-14-32(40-30)27(3)45/h7-18,22,26-27,33-35,45-46,49H,19-21,23-25H2,1-6H3,(H,41,47)/b39-22+/t27?,33-,34+,35?/m0/s1
• InChIKey: WLTSRQMTGLWRFI-UAZTYAJISA-N
• XLogP: 4.03
• TPSA: 175.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
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 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 140559550) is 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C(C)O)n2)C1=O)C(C)(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1.

What is the InChIKey of 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is WLTSRQMTGLWRFI-UAZTYAJISA-N. The full InChI is InChI=1S/C38H52N6O7S/c1-26(2)23-43(52(50,51)31-17-15-29(16-18-31)22-39-49)25-34(46)33(21-28-11-8-7-9-12-28)41-36(47)35(38(4,5)6)44-20-19-42(37(44)48)24-30-13-10-14-32(40-30)27(3)45/h7-18,22,26-27,33-35,45-46,49H,19-21,23-25H2,1-6H3,(H,41,47)/b39-22+/t27?,33-,34+,35?/m0/s1.

What are the key properties of 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 736.94 g/mol, XLogP of 4.03, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 140559550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).