2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid

C25H27N3O5 — CID 123912353

IUPAC2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CC2(CCNCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H27N3O5/c29-20-14-25(10-12-26-13-11-25)28(24(33)22(20)23(32)27-15-21(30)31)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,22,26H,10-16H2,(H,27,32)(H,30,31)
InChIKeyMGKSCPCDNDOPRC-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.59
Rot. Bonds6

About 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid

2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid (PubChem CID 123912353) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
PubChem CID123912353
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CC2(CCNCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H27N3O5/c29-20-14-25(10-12-26-13-11-25)28(24(33)22(20)23(32)27-15-21(30)31)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,22,26H,10-16H2,(H,27,32)(H,30,31)
InChIKeyMGKSCPCDNDOPRC-UHFFFAOYSA-N
XLogP1.59
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123645390
2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid
CID 123473848
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123232549
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123403750
ethyl 9-benzoyl-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carboxylate
CID 123243362
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123354299
2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123614638
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118113220
2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118113223

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid (CID 123912353) is 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CC2(CCNCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
The InChIKey is MGKSCPCDNDOPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-20-14-25(10-12-26-13-11-25)28(24(33)22(20)23(32)27-15-21(30)31)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,22,26H,10-16H2,(H,27,32)(H,30,31).
What are the key properties of 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid has a molecular weight of 449.51 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123912353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).