(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

C42H50N2O6 — CID 134313127

IUPAC(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
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C)cc2O)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2O)c1C
InChIInChI=1S/C42H50N2O6/c1-28-10-4-6-20-43(28)24-31-16-18-40(38(45)22-31)49-26-33-11-8-13-35(29(33)2)36-14-9-12-34(30(36)3)27-50-41-19-17-32(23-39(41)46)25-44-21-7-5-15-37(44)42(47)48/h8-9,11-14,16-19,22-23,28,37,45-46H,4-7,10,15,20-21,24-27H2,1-3H3,(H,47,48)/t28-,37+/m1/s1
InChIKeyZOYCVRGJWQEJLK-XOAACPPSSA-N
MW678.87 g/mol
LogP8.35
Rot. Bonds12

About (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

(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 (PubChem CID 134313127) has the molecular formula C42H50N2O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134313127
Molecular FormulaC42H50N2O6
Molecular Weight678.87 g/mol
Exact Mass678.37
IUPAC Name(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
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C)cc2O)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2O)c1C
InChIInChI=1S/C42H50N2O6/c1-28-10-4-6-20-43(28)24-31-16-18-40(38(45)22-31)49-26-33-11-8-13-35(29(33)2)36-14-9-12-34(30(36)3)27-50-41-19-17-32(23-39(41)46)25-44-21-7-5-15-37(44)42(47)48/h8-9,11-14,16-19,22-23,28,37,45-46H,4-7,10,15,20-21,24-27H2,1-3H3,(H,47,48)/t28-,37+/m1/s1
InChIKeyZOYCVRGJWQEJLK-XOAACPPSSA-N
XLogP8.35
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(COc2ccc(CN3CCCC[C@H]3C)cc2O)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2O)c1C.
What is the InChIKey of (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?
The InChIKey is ZOYCVRGJWQEJLK-XOAACPPSSA-N. The full InChI is InChI=1S/C42H50N2O6/c1-28-10-4-6-20-43(28)24-31-16-18-40(38(45)22-31)49-26-33-11-8-13-35(29(33)2)36-14-9-12-34(30(36)3)27-50-41-19-17-32(23-39(41)46)25-44-21-7-5-15-37(44)42(47)48/h8-9,11-14,16-19,22-23,28,37,45-46H,4-7,10,15,20-21,24-27H2,1-3H3,(H,47,48)/t28-,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 678.87 g/mol, XLogP of 8.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134313127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).