About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129019612) has the molecular formula C42H45ClN4O7
and a molecular weight of 753.30 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
Analyze (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129019612) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OC(CCN1CCC(O)C1)CO2.
What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is UPBOHCAQGUEXAP-VGIRDQTJSA-N. The full InChI is InChI=1S/C42H45ClN4O7/c1-27-31(5-4-6-35(27)30-8-9-38-41(17-30)54-34(26-53-38)11-14-46-13-10-33(48)23-46)25-52-40-18-39(51-24-29-15-28(19-44)20-45-21-29)32(16-36(40)43)22-47-12-3-2-7-37(47)42(49)50/h4-6,8-9,15-18,20-21,33-34,37,48H,2-3,7,10-14,22-26H2,1H3,(H,49,50)/t33?,34?,37-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 753.30 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129019612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).