(2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C37H45N5O9S — CID 11204914

About (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 11204914) has the molecular formula C37H45N5O9S and a molecular weight of 735.86 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 11204914
• Molecular Formula: C37H45N5O9S
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.29
• IUPAC Name: (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C37H45N5O9S/c1-24(2)19-40(52(48,49)29-13-10-27(11-14-29)18-38-47)21-31(43)30(16-26-8-6-5-7-9-26)39-36(45)35(25(3)4)42-22-34(44)41(37(42)46)20-28-12-15-32-33(17-28)51-23-50-32/h5-15,17-18,24-25,30-31,35,43,47H,16,19-23H2,1-4H3,(H,39,45)/b38-18+/t30-,31?,35+/m0/s1
• InChIKey: MDFOVXYDDBAKOV-TVCLKGCKSA-N
• XLogP: 3.45
• TPSA: 178.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 11204914) is (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1.

What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is MDFOVXYDDBAKOV-TVCLKGCKSA-N. The full InChI is InChI=1S/C37H45N5O9S/c1-24(2)19-40(52(48,49)29-13-10-27(11-14-29)18-38-47)21-31(43)30(16-26-8-6-5-7-9-26)39-36(45)35(25(3)4)42-22-34(44)41(37(42)46)20-28-12-15-32-33(17-28)51-23-50-32/h5-15,17-18,24-25,30-31,35,43,47H,16,19-23H2,1-4H3,(H,39,45)/b38-18+/t30-,31?,35+/m0/s1.

What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

(2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 735.86 g/mol, XLogP of 3.45, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoimidazolidin-1-yl]-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 11204914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).