2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid

C27H25N3O8 — CID 168645371

IUPAC2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CC(CC(=O)O)C(=O)O)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H25N3O8/c1-37-26(35)22-21(16-6-4-3-5-7-16)19(14-28)24(29)30(23(22)27(36)38-2)18-10-8-15(9-11-18)12-17(25(33)34)13-20(31)32/h3-11,17,21H,12-13,29H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyBQPVVUVNKVFONZ-UHFFFAOYSA-N
MW519.51 g/mol
LogP2.30
Rot. Bonds9

About 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid

2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid (PubChem CID 168645371) has the molecular formula C27H25N3O8 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
PubChem CID168645371
Molecular FormulaC27H25N3O8
Molecular Weight519.51 g/mol
Exact Mass519.16
IUPAC Name2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CC(CC(=O)O)C(=O)O)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H25N3O8/c1-37-26(35)22-21(16-6-4-3-5-7-16)19(14-28)24(29)30(23(22)27(36)38-2)18-10-8-15(9-11-18)12-17(25(33)34)13-20(31)32/h3-11,17,21H,12-13,29H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyBQPVVUVNKVFONZ-UHFFFAOYSA-N
XLogP2.30
TPSA180.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid with MolForge

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Related Compounds

2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643762
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644210
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642646
dimethyl 6-amino-1-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644150

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid (CID 168645371) is 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(CC(CC(=O)O)C(=O)O)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid?
The InChIKey is BQPVVUVNKVFONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O8/c1-37-26(35)22-21(16-6-4-3-5-7-16)19(14-28)24(29)30(23(22)27(36)38-2)18-10-8-15(9-11-18)12-17(25(33)34)13-20(31)32/h3-11,17,21H,12-13,29H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid?
2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid has a molecular weight of 519.51 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid is sourced from PubChem (CID 168645371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).