(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide

C42H52N6O6S — CID 173028851

About (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide (PubChem CID 173028851) has the molecular formula C42H52N6O6S and a molecular weight of 768.98 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide
• PubChem CID: 173028851
• Molecular Formula: C42H52N6O6S
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.37
• IUPAC Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)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=NO)cc1)N1CCN(Cc2cccc(-c3cccnc3)c2)C1=O
• InChI: InChI=1S/C42H52N6O6S/c1-5-31(4)40(48-22-21-46(42(48)51)28-34-13-9-14-35(23-34)36-15-10-20-43-26-36)41(50)45-38(24-32-11-7-6-8-12-32)39(49)29-47(27-30(2)3)55(53,54)37-18-16-33(17-19-37)25-44-52/h6-20,23,25-26,30-31,38-40,49,52H,5,21-22,24,27-29H2,1-4H3,(H,45,50)/t31-,38-,39+,40-/m0/s1
• InChIKey: UOXIQVBLDXRPFB-IVXSNUSFSA-N
• XLogP: 5.64
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide (CID 173028851) is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)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=NO)cc1)N1CCN(Cc2cccc(-c3cccnc3)c2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

The InChIKey is UOXIQVBLDXRPFB-IVXSNUSFSA-N. The full InChI is InChI=1S/C42H52N6O6S/c1-5-31(4)40(48-22-21-46(42(48)51)28-34-13-9-14-35(23-34)36-15-10-20-43-26-36)41(50)45-38(24-32-11-7-6-8-12-32)39(49)29-47(27-30(2)3)55(53,54)37-18-16-33(17-19-37)25-44-52/h6-20,23,25-26,30-31,38-40,49,52H,5,21-22,24,27-29H2,1-4H3,(H,45,50)/t31-,38-,39+,40-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide has a molecular weight of 768.98 g/mol, XLogP of 5.64, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 173028851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).