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

C36H46N6O7S — CID 87193322

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

(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 87193322) has the molecular formula C36H46N6O7S and a molecular weight of 706.87 g/mol. Its IUPAC name is (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 87193322
• Molecular Formula: C36H46N6O7S
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.31
• IUPAC Name: (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• 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=N/O)cc1)N1CC(=O)N(Cc2ccccn2)C1=O
• InChI: InChI=1S/C36H46N6O7S/c1-5-26(4)34(42-24-33(44)41(36(42)46)22-29-13-9-10-18-37-29)35(45)39-31(19-27-11-7-6-8-12-27)32(43)23-40(21-25(2)3)50(48,49)30-16-14-28(15-17-30)20-38-47/h6-18,20,25-26,31-32,34,43,47H,5,19,21-24H2,1-4H3,(H,39,45)/b38-20+/t26-,31-,32+,34-/m0/s1
• InChIKey: LSGFYRNINWFHJO-HVPKSSTCSA-N
• XLogP: 3.50
• TPSA: 172.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	3.50
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 (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 87193322) is (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide 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=N/O)cc1)N1CC(=O)N(Cc2ccccn2)C1=O.

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

The InChIKey is LSGFYRNINWFHJO-HVPKSSTCSA-N. The full InChI is InChI=1S/C36H46N6O7S/c1-5-26(4)34(42-24-33(44)41(36(42)46)22-29-13-9-10-18-37-29)35(45)39-31(19-27-11-7-6-8-12-27)32(43)23-40(21-25(2)3)50(48,49)30-16-14-28(15-17-30)20-38-47/h6-18,20,25-26,31-32,34,43,47H,5,19,21-24H2,1-4H3,(H,39,45)/b38-20+/t26-,31-,32+,34-/m0/s1.

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

(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 706.87 g/mol, XLogP of 3.50, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 87193322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).