2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid

C26H28N2O5 — CID 118176775

IUPAC2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C26H28N2O5/c29-21-15-26(13-5-2-6-14-26)28(25(33)23(21)24(32)27-16-22(30)31)17-18-9-11-20(12-10-18)19-7-3-1-4-8-19/h1,3-4,7-12,29H,2,5-6,13-17H2,(H,27,32)(H,30,31)
InChIKeyYUBFZHATGVEKOX-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.80
Rot. Bonds6

About 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (PubChem CID 118176775) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
PubChem CID118176775
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C26H28N2O5/c29-21-15-26(13-5-2-6-14-26)28(25(33)23(21)24(32)27-16-22(30)31)17-18-9-11-20(12-10-18)19-7-3-1-4-8-19/h1,3-4,7-12,29H,2,5-6,13-17H2,(H,27,32)(H,30,31)
InChIKeyYUBFZHATGVEKOX-UHFFFAOYSA-N
XLogP3.80
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-Benzyl-5-(benzylcarbamoyl)-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238046
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]acetic acid
CID 118978321
2-[[4-Hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113294
2-[[8-Hydroxy-6-oxo-5-[(4-phenylphenyl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176780
2-[[4-Hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176782
2-[[4-Hydroxy-2-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176787
2-[[4-Hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176791
2-[[4-Hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811
(2S)-2-[[(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 90665787
(2S)-2-[[(3R)-3-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 90665788
2-[[6-(4-Fluorophenyl)-5-hydroxy-3-oxo-2-[(4-phenylphenyl)methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739157
2-[[1-[[4-(4,4-Difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (CID 118176775) is 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The InChIKey is YUBFZHATGVEKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-21-15-26(13-5-2-6-14-26)28(25(33)23(21)24(32)27-16-22(30)31)17-18-9-11-20(12-10-18)19-7-3-1-4-8-19/h1,3-4,7-12,29H,2,5-6,13-17H2,(H,27,32)(H,30,31).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).