(2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C46H44N6O8 — CID 135148248

IUPAC(2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)c(OCC#N)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)c(OCC#N)cc3o2)c1C
InChIInChI=1S/C46H44N6O8/c1-27-31(9-7-11-33(27)43-49-35-21-29(39(57-19-15-47)23-41(35)59-43)25-51-17-5-3-13-37(51)45(53)54)32-10-8-12-34(28(32)2)44-50-36-22-30(40(58-20-16-48)24-42(36)60-44)26-52-18-6-4-14-38(52)46(55)56/h7-12,21-24,37-38H,3-6,13-14,17-20,25-26H2,1-2H3,(H,53,54)(H,55,56)/t37-,38-/m0/s1
InChIKeyQNVRHPANTKDWDZ-UWXQCODUSA-N
MW808.89 g/mol
LogP8.27
Rot. Bonds13

About (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 135148248) has the molecular formula C46H44N6O8 and a molecular weight of 808.89 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID135148248
Molecular FormulaC46H44N6O8
Molecular Weight808.89 g/mol
Exact Mass808.32
IUPAC Name(2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)c(OCC#N)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)c(OCC#N)cc3o2)c1C
InChIInChI=1S/C46H44N6O8/c1-27-31(9-7-11-33(27)43-49-35-21-29(39(57-19-15-47)23-41(35)59-43)25-51-17-5-3-13-37(51)45(53)54)32-10-8-12-34(28(32)2)44-50-36-22-30(40(58-20-16-48)24-42(36)60-44)26-52-18-6-4-14-38(52)46(55)56/h7-12,21-24,37-38H,3-6,13-14,17-20,25-26H2,1-2H3,(H,53,54)(H,55,56)/t37-,38-/m0/s1
InChIKeyQNVRHPANTKDWDZ-UWXQCODUSA-N
XLogP8.27
TPSA199.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 135148248) is (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)c(OCC#N)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)c(OCC#N)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is QNVRHPANTKDWDZ-UWXQCODUSA-N. The full InChI is InChI=1S/C46H44N6O8/c1-27-31(9-7-11-33(27)43-49-35-21-29(39(57-19-15-47)23-41(35)59-43)25-51-17-5-3-13-37(51)45(53)54)32-10-8-12-34(28(32)2)44-50-36-22-30(40(58-20-16-48)24-42(36)60-44)26-52-18-6-4-14-38(52)46(55)56/h7-12,21-24,37-38H,3-6,13-14,17-20,25-26H2,1-2H3,(H,53,54)(H,55,56)/t37-,38-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 808.89 g/mol, XLogP of 8.27, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-6-(cyanomethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(cyanomethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135148248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).