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

C38H51N7O7S — CID 140559461

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

N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (PubChem CID 140559461) has the molecular formula C38H51N7O7S and a molecular weight of 749.94 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• PubChem CID: 140559461
• Molecular Formula: C38H51N7O7S
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.36
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• 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(Cc2cccc(/C(C)=N/O)n2)C1=O
• InChI: InChI=1S/C38H51N7O7S/c1-6-27(4)36(45-20-19-43(38(45)48)24-31-13-10-14-33(40-31)28(5)42-50)37(47)41-34(21-29-11-8-7-9-12-29)35(46)25-44(23-26(2)3)53(51,52)32-17-15-30(16-18-32)22-39-49/h7-18,22,26-27,34-36,46,49-50H,6,19-21,23-25H2,1-5H3,(H,41,47)/b39-22+,42-28+/t27?,34-,35+,36?/m0/s1
• InChIKey: WIGIUAQKMQJZFS-BPPDQXQUSA-N
• XLogP: 4.18
• TPSA: 188.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (CID 140559461) is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide 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(Cc2cccc(/C(C)=N/O)n2)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]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The InChIKey is WIGIUAQKMQJZFS-BPPDQXQUSA-N. The full InChI is InChI=1S/C38H51N7O7S/c1-6-27(4)36(45-20-19-43(38(45)48)24-31-13-10-14-33(40-31)28(5)42-50)37(47)41-34(21-29-11-8-7-9-12-29)35(46)25-44(23-26(2)3)53(51,52)32-17-15-30(16-18-32)22-39-49/h7-18,22,26-27,34-36,46,49-50H,6,19-21,23-25H2,1-5H3,(H,41,47)/b39-22+,42-28+/t27?,34-,35+,36?/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]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide has a molecular weight of 749.94 g/mol, XLogP of 4.18, 18 rotatable bonds, 4 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]-2-[3-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide is sourced from PubChem (CID 140559461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).