4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid

C52H57N7O5 — CID 142959304

IUPAC4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncc(-c3cnc([C@H]4CCC[C@@H](c5ncccc5C)N4Cc4ccc(C(=O)O)cc4CO)c(C)c3)cc2C)N1Cc1ccc(C(N)=O)cc1CO
InChIInChI=1S/C52H57N7O5/c1-31-9-7-19-54-47(31)43-11-5-13-45(58(43)27-37-17-15-35(51(53)62)23-41(37)29-60)49-33(3)21-39(25-56-49)40-22-34(4)50(57-26-40)46-14-6-12-44(48-32(2)10-8-20-55-48)59(46)28-38-18-16-36(52(63)64)24-42(38)30-61/h7-10,15-26,43-46,60-61H,5-6,11-14,27-30H2,1-4H3,(H2,53,62)(H,63,64)/t43-,44+,45+,46-/m1/s1
InChIKeyKUAJHEVGXCXEGX-NGRNSYMZSA-N
MW860.07 g/mol
LogP8.89
Rot. Bonds13

About 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid

4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid (PubChem CID 142959304) has the molecular formula C52H57N7O5 and a molecular weight of 860.07 g/mol. Its IUPAC name is 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid
PubChem CID142959304
Molecular FormulaC52H57N7O5
Molecular Weight860.07 g/mol
Exact Mass859.44
IUPAC Name4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncc(-c3cnc([C@H]4CCC[C@@H](c5ncccc5C)N4Cc4ccc(C(=O)O)cc4CO)c(C)c3)cc2C)N1Cc1ccc(C(N)=O)cc1CO
InChIInChI=1S/C52H57N7O5/c1-31-9-7-19-54-47(31)43-11-5-13-45(58(43)27-37-17-15-35(51(53)62)23-41(37)29-60)49-33(3)21-39(25-56-49)40-22-34(4)50(57-26-40)46-14-6-12-44(48-32(2)10-8-20-55-48)59(46)28-38-18-16-36(52(63)64)24-42(38)30-61/h7-10,15-26,43-46,60-61H,5-6,11-14,27-30H2,1-4H3,(H2,53,62)(H,63,64)/t43-,44+,45+,46-/m1/s1
InChIKeyKUAJHEVGXCXEGX-NGRNSYMZSA-N
XLogP8.89
TPSA178.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.07
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4-[((3,5-Dimethyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-methyl]-3-hydroxymethyl-benzamide
CID 58996930
4-[[(3,5-Dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
CID 68886618
2-[4-[4-[[4-[(3,5-Difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[3-fluoro-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[3-(hydroxymethyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;methyl 4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 159420708
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
5-[Bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid
CID 91048040
3,5-Bis(2,2'-bipyridin-4-ylethynyl)benzoic acid
CID 102584347
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
3,5-Bis(2,5-bis(2-pyridyl)-pyridin-4-ylethynyl)benzoic acid
CID 129734336
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid (CID 142959304) is 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid is Cc1cccnc1[C@H]1CCC[C@@H](c2ncc(-c3cnc([C@H]4CCC[C@@H](c5ncccc5C)N4Cc4ccc(C(=O)O)cc4CO)c(C)c3)cc2C)N1Cc1ccc(C(N)=O)cc1CO.
What is the InChIKey of 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid?
The InChIKey is KUAJHEVGXCXEGX-NGRNSYMZSA-N. The full InChI is InChI=1S/C52H57N7O5/c1-31-9-7-19-54-47(31)43-11-5-13-45(58(43)27-37-17-15-35(51(53)62)23-41(37)29-60)49-33(3)21-39(25-56-49)40-22-34(4)50(57-26-40)46-14-6-12-44(48-32(2)10-8-20-55-48)59(46)28-38-18-16-36(52(63)64)24-42(38)30-61/h7-10,15-26,43-46,60-61H,5-6,11-14,27-30H2,1-4H3,(H2,53,62)(H,63,64)/t43-,44+,45+,46-/m1/s1.
What are the key properties of 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid?
4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid has a molecular weight of 860.07 g/mol, XLogP of 8.89, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-2-[5-[6-[(2S,6R)-1-[[4-carbamoyl-2-(hydroxymethyl)phenyl]methyl]-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-methyl-3-pyridinyl]-3-methyl-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 142959304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).