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

C36H48N6O6S — CID 15956719

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 15956719) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 15956719
• Molecular Formula: C36H48N6O6S
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.34
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2ccccn2)C1=O
• InChI: InChI=1S/C36H48N6O6S/c1-5-27(4)34(42-20-19-40(36(42)45)24-30-13-9-10-18-37-30)35(44)39-32(21-28-11-7-6-8-12-28)33(43)25-41(23-26(2)3)49(47,48)31-16-14-29(15-17-31)22-38-46/h6-18,22,26-27,32-34,43,46H,5,19-21,23-25H2,1-4H3,(H,39,44)/b38-22+/t27?,32-,33+,34-/m0/s1
• InChIKey: DAIWJIOROAYUKK-MPGOGHBCSA-N
• XLogP: 3.98
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	3.98
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)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide (CID 15956719) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2ccccn2)C1=O.

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

The InChIKey is DAIWJIOROAYUKK-MPGOGHBCSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-5-27(4)34(42-20-19-40(36(42)45)24-30-13-9-10-18-37-30)35(44)39-32(21-28-11-7-6-8-12-28)33(43)25-41(23-26(2)3)49(47,48)31-16-14-29(15-17-31)22-38-46/h6-18,22,26-27,32-34,43,46H,5,19-21,23-25H2,1-4H3,(H,39,44)/b38-22+/t27?,32-,33+,34-/m0/s1.

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 692.88 g/mol, XLogP of 3.98, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 15956719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).