(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C42H46Br2N2O6 — CID 134305040

IUPAC(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)c1C
InChIInChI=1S/C42H46Br2N2O6/c1-27-31(25-51-39-17-15-29(21-35(39)43)23-45-19-5-3-13-37(45)41(47)48)9-7-11-33(27)34-12-8-10-32(28(34)2)26-52-40-18-16-30(22-36(40)44)24-46-20-6-4-14-38(46)42(49)50/h7-12,15-18,21-22,37-38H,3-6,13-14,19-20,23-26H2,1-2H3,(H,47,48)(H,49,50)/t37-,38-/m0/s1
InChIKeySDCCYXRWWJGRKC-UWXQCODUSA-N
MW834.65 g/mol
LogP9.53
Rot. Bonds13

About (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 134305040) has the molecular formula C42H46Br2N2O6 and a molecular weight of 834.65 g/mol. Its IUPAC name is (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID134305040
Molecular FormulaC42H46Br2N2O6
Molecular Weight834.65 g/mol
Exact Mass832.17
IUPAC Name(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)c1C
InChIInChI=1S/C42H46Br2N2O6/c1-27-31(25-51-39-17-15-29(21-35(39)43)23-45-19-5-3-13-37(45)41(47)48)9-7-11-33(27)34-12-8-10-32(28(34)2)26-52-40-18-16-30(22-36(40)44)24-46-20-6-4-14-38(46)42(49)50/h7-12,15-18,21-22,37-38H,3-6,13-14,19-20,23-26H2,1-2H3,(H,47,48)(H,49,50)/t37-,38-/m0/s1
InChIKeySDCCYXRWWJGRKC-UWXQCODUSA-N
XLogP9.53
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.65
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-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-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 134305040) is (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-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-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)c1C.
What is the InChIKey of (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SDCCYXRWWJGRKC-UWXQCODUSA-N. The full InChI is InChI=1S/C42H46Br2N2O6/c1-27-31(25-51-39-17-15-29(21-35(39)43)23-45-19-5-3-13-37(45)41(47)48)9-7-11-33(27)34-12-8-10-32(28(34)2)26-52-40-18-16-30(22-36(40)44)24-46-20-6-4-14-38(46)42(49)50/h7-12,15-18,21-22,37-38H,3-6,13-14,19-20,23-26H2,1-2H3,(H,47,48)(H,49,50)/t37-,38-/m0/s1.
What are the key properties of (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 834.65 g/mol, XLogP of 9.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 134305040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).