2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C35H44N6O7S — CID 140559300

About 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 140559300) has the molecular formula C35H44N6O7S and a molecular weight of 692.84 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 140559300
• Molecular Formula: C35H44N6O7S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.30
• IUPAC Name: 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CC(=O)N(Cc2ccncc2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C35H44N6O7S/c1-24(2)20-39(49(47,48)29-12-10-27(11-13-29)19-37-46)22-31(42)30(18-26-8-6-5-7-9-26)38-34(44)33(25(3)4)41-23-32(43)40(35(41)45)21-28-14-16-36-17-15-28/h5-17,19,24-25,30-31,33,42,46H,18,20-23H2,1-4H3,(H,38,44)/b37-19+/t30-,31+,33?/m0/s1
• InChIKey: JKUJLMUHZNDELC-OVBMUHHZSA-N
• XLogP: 3.11
• TPSA: 172.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 140559300) is 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CC(=O)N(Cc2ccncc2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1.

What is the InChIKey of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is JKUJLMUHZNDELC-OVBMUHHZSA-N. The full InChI is InChI=1S/C35H44N6O7S/c1-24(2)20-39(49(47,48)29-12-10-27(11-13-29)19-37-46)22-31(42)30(18-26-8-6-5-7-9-26)38-34(44)33(25(3)4)41-23-32(43)40(35(41)45)21-28-14-16-36-17-15-28/h5-17,19,24-25,30-31,33,42,46H,18,20-23H2,1-4H3,(H,38,44)/b37-19+/t30-,31+,33?/m0/s1.

What are the key properties of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 692.84 g/mol, XLogP of 3.11, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 140559300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).