disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate

C44H42N4Na2O10 — CID 158099145

IUPACdisodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)C(C(=O)NCC(=O)[O-])=C1O.C[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)C(C(=O)NCC(=O)[O-])=C1O.[Na+].[Na+]
InChIInChI=1S/2C22H22N2O5.2Na/c2*1-14-12-24(22(29)19(20(14)27)21(28)23-11-18(25)26)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16;;/h2*2-10,14,27H,11-13H2,1H3,(H,23,28)(H,25,26);;/q;;2*+1/p-2/t2*14-;;/m10../s1
InChIKeyFPAUQTHAOIXMJF-XUZVGNKESA-L
MW832.82 g/mol
LogP-3.97
Rot. Bonds12

About disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate

disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate (PubChem CID 158099145) has the molecular formula C44H42N4Na2O10 and a molecular weight of 832.82 g/mol. Its IUPAC name is disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namedisodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate
PubChem CID158099145
Molecular FormulaC44H42N4Na2O10
Molecular Weight832.82 g/mol
Exact Mass832.27
IUPAC Namedisodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)C(C(=O)NCC(=O)[O-])=C1O.C[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)C(C(=O)NCC(=O)[O-])=C1O.[Na+].[Na+]
InChIInChI=1S/2C22H22N2O5.2Na/c2*1-14-12-24(22(29)19(20(14)27)21(28)23-11-18(25)26)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16;;/h2*2-10,14,27H,11-13H2,1H3,(H,23,28)(H,25,26);;/q;;2*+1/p-2/t2*14-;;/m10../s1
InChIKeyFPAUQTHAOIXMJF-XUZVGNKESA-L
XLogP-3.97
TPSA219.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.82
LogP ≤ 5-3.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176867
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
CID 118176824
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177177
2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811
2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113152
2-[[1-[(4-ethylphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176826
4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
CID 118177074
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176904
1-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
CID 164771735
2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
CID 118176997

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate?
The IUPAC name of disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate (CID 158099145) is disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate.
What is the SMILES notation for disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate?
The canonical SMILES for disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate is C[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)C(C(=O)NCC(=O)[O-])=C1O.C[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)C(C(=O)NCC(=O)[O-])=C1O.[Na+].[Na+].
What is the InChIKey of disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate?
The InChIKey is FPAUQTHAOIXMJF-XUZVGNKESA-L. The full InChI is InChI=1S/2C22H22N2O5.2Na/c2*1-14-12-24(22(29)19(20(14)27)21(28)23-11-18(25)26)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16;;/h2*2-10,14,27H,11-13H2,1H3,(H,23,28)(H,25,26);;/q;;2*+1/p-2/t2*14-;;/m10../s1.
What are the key properties of disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate?
disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate has a molecular weight of 832.82 g/mol, XLogP of -3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[(3S)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate;2-[[(3R)-4-hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetate is sourced from PubChem (CID 158099145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).