(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C44H48F2N4O6 — CID 146301661

IUPAC(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C44H48F2N4O6/c1-27-29(19-35(45)37-21-41(55-3)31(23-47-37)25-49-17-7-5-15-39(49)43(51)52)11-9-13-33(27)34-14-10-12-30(28(34)2)20-36(46)38-22-42(56-4)32(24-48-38)26-50-18-8-6-16-40(50)44(53)54/h9-14,19-24,39-40H,5-8,15-18,25-26H2,1-4H3,(H,51,52)(H,53,54)/b35-19-,36-20-/t39-,40-/m0/s1
InChIKeyKGOYKZZMCOJIHJ-IGIKQAHLSA-N
MW766.89 g/mol
LogP8.59
Rot. Bonds13

About (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 146301661) has the molecular formula C44H48F2N4O6 and a molecular weight of 766.89 g/mol. Its IUPAC name is (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID146301661
Molecular FormulaC44H48F2N4O6
Molecular Weight766.89 g/mol
Exact Mass766.35
IUPAC Name(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C44H48F2N4O6/c1-27-29(19-35(45)37-21-41(55-3)31(23-47-37)25-49-17-7-5-15-39(49)43(51)52)11-9-13-33(27)34-14-10-12-30(28(34)2)20-36(46)38-22-42(56-4)32(24-48-38)26-50-18-8-6-16-40(50)44(53)54/h9-14,19-24,39-40H,5-8,15-18,25-26H2,1-4H3,(H,51,52)(H,53,54)/b35-19-,36-20-/t39-,40-/m0/s1
InChIKeyKGOYKZZMCOJIHJ-IGIKQAHLSA-N
XLogP8.59
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[4-[(Z)-2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 146301101
(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166058522
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 177373868
1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 166891873
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 146301661) is (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid is COc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is KGOYKZZMCOJIHJ-IGIKQAHLSA-N. The full InChI is InChI=1S/C44H48F2N4O6/c1-27-29(19-35(45)37-21-41(55-3)31(23-47-37)25-49-17-7-5-15-39(49)43(51)52)11-9-13-33(27)34-14-10-12-30(28(34)2)20-36(46)38-22-42(56-4)32(24-48-38)26-50-18-8-6-16-40(50)44(53)54/h9-14,19-24,39-40H,5-8,15-18,25-26H2,1-4H3,(H,51,52)(H,53,54)/b35-19-,36-20-/t39-,40-/m0/s1.
What are the key properties of (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 766.89 g/mol, XLogP of 8.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146301661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).