2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid

C25H26N2O5 — CID 123473848

IUPAC2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)CC2(CCCC2)C1=O
InChIInChI=1S/C25H26N2O5/c28-20(29)14-26-23(31)21-22(30)25(12-4-5-13-25)16-27(24(21)32)15-17-8-10-19(11-9-17)18-6-2-1-3-7-18/h1-3,6-11,21H,4-5,12-16H2,(H,26,31)(H,28,29)
InChIKeyXWZQVGFOJXLHOJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.64
Rot. Bonds6

About 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid

2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid (PubChem CID 123473848) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid
PubChem CID123473848
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)CC2(CCCC2)C1=O
InChIInChI=1S/C25H26N2O5/c28-20(29)14-26-23(31)21-22(30)25(12-4-5-13-25)16-27(24(21)32)15-17-8-10-19(11-9-17)18-6-2-1-3-7-18/h1-3,6-11,21H,4-5,12-16H2,(H,26,31)(H,28,29)
InChIKeyXWZQVGFOJXLHOJ-UHFFFAOYSA-N
XLogP2.64
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid (CID 123473848) is 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)CC2(CCCC2)C1=O.
What is the InChIKey of 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid?
The InChIKey is XWZQVGFOJXLHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-20(29)14-26-23(31)21-22(30)25(12-4-5-13-25)16-27(24(21)32)15-17-8-10-19(11-9-17)18-6-2-1-3-7-18/h1-3,6-11,21H,4-5,12-16H2,(H,26,31)(H,28,29).
What are the key properties of 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid?
2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid is sourced from PubChem (CID 123473848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).