(1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

C26H31N5O8 — CID 163181927

About (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

(1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163181927) has the molecular formula C26H31N5O8 and a molecular weight of 541.56 g/mol. Its IUPAC name is (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

• Compound Name: (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
• PubChem CID: 163181927
• Molecular Formula: C26H31N5O8
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
• SMILES: COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@H]4C[C@@H](C3)c3ccc([NH+]([O-])O)c(=O)n3C4)C2=O)cc1OC
• InChI: InChI=1S/C26H31N5O8/c1-38-21-7-3-15(10-22(21)39-2)12-30-24(33)18(27-26(30)35)4-8-23(32)28-11-16-9-17(14-28)19-5-6-20(31(36)37)25(34)29(19)13-16/h3,5-7,10,16-18,31,36H,4,8-9,11-14H2,1-2H3,(H,27,35)/t16-,17+,18+/m1/s1
• InChIKey: ZLFAQBSZRDFITQ-SQNIBIBYSA-N
• XLogP: 0.12
• TPSA: 157.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The IUPAC name of (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163181927) is (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

What is the SMILES notation for (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The canonical SMILES for (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@H]4C[C@@H](C3)c3ccc([NH+]([O-])O)c(=O)n3C4)C2=O)cc1OC.

What is the InChIKey of (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The InChIKey is ZLFAQBSZRDFITQ-SQNIBIBYSA-N. The full InChI is InChI=1S/C26H31N5O8/c1-38-21-7-3-15(10-22(21)39-2)12-30-24(33)18(27-26(30)35)4-8-23(32)28-11-16-9-17(14-28)19-5-6-20(31(36)37)25(34)29(19)13-16/h3,5-7,10,16-18,31,36H,4,8-9,11-14H2,1-2H3,(H,27,35)/t16-,17+,18+/m1/s1.

What are the key properties of (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

(1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 541.56 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163181927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).