(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid

C44H46N4O6 — CID 134305021

IUPAC(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C#N)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C#N)c1C
InChIInChI=1S/C44H46N4O6/c1-29-33(27-53-41-17-15-31(21-35(41)23-45)25-47-19-5-3-13-39(47)43(49)50)9-7-11-37(29)38-12-8-10-34(30(38)2)28-54-42-18-16-32(22-36(42)24-46)26-48-20-6-4-14-40(48)44(51)52/h7-12,15-18,21-22,39-40H,3-6,13-14,19-20,25-28H2,1-2H3,(H,49,50)(H,51,52)/t39-,40-/m0/s1
InChIKeySHSGZZKIVZUJOH-ZAQUEYBZSA-N
MW726.87 g/mol
LogP7.75
Rot. Bonds13

About (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 134305021) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
PubChem CID134305021
Molecular FormulaC44H46N4O6
Molecular Weight726.87 g/mol
Exact Mass726.34
IUPAC Name(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C#N)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C#N)c1C
InChIInChI=1S/C44H46N4O6/c1-29-33(27-53-41-17-15-31(21-35(41)23-45)25-47-19-5-3-13-39(47)43(49)50)9-7-11-37(29)38-12-8-10-34(30(38)2)28-54-42-18-16-32(22-36(42)24-46)26-48-20-6-4-14-40(48)44(51)52/h7-12,15-18,21-22,39-40H,3-6,13-14,19-20,25-28H2,1-2H3,(H,49,50)(H,51,52)/t39-,40-/m0/s1
InChIKeySHSGZZKIVZUJOH-ZAQUEYBZSA-N
XLogP7.75
TPSA147.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[3-hydroxy-4-[[3-[3-[[2-hydroxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 134313127
(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175876769
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 121460090
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020977
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470
(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175876739
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid
CID 158085052
(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine
CID 134313057
1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434762
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129019952

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid (CID 134305021) is (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C#N)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C#N)c1C.
What is the InChIKey of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SHSGZZKIVZUJOH-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H46N4O6/c1-29-33(27-53-41-17-15-31(21-35(41)23-45)25-47-19-5-3-13-39(47)43(49)50)9-7-11-37(29)38-12-8-10-34(30(38)2)28-54-42-18-16-32(22-36(42)24-46)26-48-20-6-4-14-40(48)44(51)52/h7-12,15-18,21-22,39-40H,3-6,13-14,19-20,25-28H2,1-2H3,(H,49,50)(H,51,52)/t39-,40-/m0/s1.
What are the key properties of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 726.87 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 134305021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).