(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid

C142H152N6O15 — CID 164987725

IUPAC(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
SMILESCc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cn(C)nc3c2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccnc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C.Cc1nc2ccc(-c3cccc(/C=C/c4cc(CC[C@@](C)(CO)C(=O)O)ccc4C)c3C)cc2o1.[2H]c1c([2H])c([2H])c(-c2cccc(/C=C/c3cc(CC[C@@](C)(CC)C(=O)O)ccc3C)c2C)c([2H])c1[2H]
InChIInChI=1S/C30H32N2O3.C30H31NO4.C29H32O2.C27H29NO3.C26H28N2O3/c1-20-8-9-22(14-15-30(3,19-33)29(34)35)16-24(20)11-10-23-6-5-7-27(21(23)2)25-12-13-26-18-32(4)31-28(26)17-25;1-19-8-9-22(14-15-30(4,18-32)29(33)34)16-24(19)11-10-23-6-5-7-26(20(23)2)25-12-13-27-28(17-25)35-21(3)31-27;1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25;1-19-9-10-21(13-14-27(3,18-29)26(30)31)16-23(19)12-11-22-6-4-8-25(20(22)2)24-7-5-15-28-17-24;1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);5-13,16-17,32H,14-15,18H2,1-4H3,(H,33,34);6-17,20H,5,18-19H2,1-4H3,(H,30,31);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b2*11-10+;17-16+;12-11+;10-9+/t2*30-;29-;27-;26-/m00100/s1/i;;6D,7D,8D,10D,11D;;
InChIKeyGJYORAABHDCELF-GBWVPMOJSA-N
MW2187.84 g/mol
LogP30.72
Rot. Bonds40

About (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid

(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid (PubChem CID 164987725) has the molecular formula C142H152N6O15 and a molecular weight of 2187.84 g/mol. Its IUPAC name is (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
PubChem CID164987725
Molecular FormulaC142H152N6O15
Molecular Weight2187.84 g/mol
Exact Mass2186.16
IUPAC Name(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
SMILESCc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cn(C)nc3c2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccnc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C.Cc1nc2ccc(-c3cccc(/C=C/c4cc(CC[C@@](C)(CO)C(=O)O)ccc4C)c3C)cc2o1.[2H]c1c([2H])c([2H])c(-c2cccc(/C=C/c3cc(CC[C@@](C)(CC)C(=O)O)ccc3C)c2C)c([2H])c1[2H]
InChIInChI=1S/C30H32N2O3.C30H31NO4.C29H32O2.C27H29NO3.C26H28N2O3/c1-20-8-9-22(14-15-30(3,19-33)29(34)35)16-24(20)11-10-23-6-5-7-27(21(23)2)25-12-13-26-18-32(4)31-28(26)17-25;1-19-8-9-22(14-15-30(4,18-32)29(33)34)16-24(19)11-10-23-6-5-7-26(20(23)2)25-12-13-27-28(17-25)35-21(3)31-27;1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25;1-19-9-10-21(13-14-27(3,18-29)26(30)31)16-23(19)12-11-22-6-4-8-25(20(22)2)24-7-5-15-28-17-24;1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);5-13,16-17,32H,14-15,18H2,1-4H3,(H,33,34);6-17,20H,5,18-19H2,1-4H3,(H,30,31);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b2*11-10+;17-16+;12-11+;10-9+/t2*30-;29-;27-;26-/m00100/s1/i;;6D,7D,8D,10D,11D;;
InChIKeyGJYORAABHDCELF-GBWVPMOJSA-N
XLogP30.72
TPSA349.94 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002187.84
LogP ≤ 530.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 157202848
6-[3-[(E)-2-[5-ethenyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methyl-1,3-benzoxazole;3-[(E)-2-[2-methyl-3-(2-methyl-2H-benzimidazol-5-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
CID 158452293
(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 161000186
4-(4-tert-butylphenyl)-2,2-dimethylmorpholine;1-(4-tert-butylphenyl)-4-fluoropyrazole;(2S)-4-(4-tert-butylphenyl)-2-methylmorpholine;2-methyl-5-propan-2-yl-1,3-benzoxazole;(2R)-2-methyl-4-(4-propan-2-ylphenyl)morpholine;5-propan-2-yl-1-(2,2,2-trifluoroethyl)benzotriazole;(2S)-1,1,1-trifluoro-3-(5-propan-2-ylindazol-2-yl)propan-2-ol
CID 164947754
(1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174173590
2-Ethyl-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
CID 168009936
2-[4-[4-[2-[4-[4-[5,6-Di(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-di(propan-2-yl)-1,3-benzoxazole
CID 57958497
2-[4-[4-[2-[4-[4-(4,7-Dinaphthalen-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-4,7-dinaphthalen-2-yl-1,3-benzoxazole
CID 57958498
2-[4-[4-[3-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-5,6-dimethyl-1,3-benzoxazole
CID 57958513
2-[4-[4-[2-[4-[4-[5,6-Bis(2-methylpropyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-bis(2-methylpropyl)-1,3-benzoxazole
CID 57958516
2-[4-[4-[2-[4-[4-(5,6-Dinaphthalen-1-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-dinaphthalen-1-yl-1,3-benzoxazole
CID 57958517
2-[4-[4-[2-[4-[4-[4,7-Bis(3-phenylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-4,7-bis(3-phenylphenyl)-1,3-benzoxazole
CID 57958522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid?
The IUPAC name of (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid (CID 164987725) is (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid.
What is the SMILES notation for (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid?
The canonical SMILES for (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid is Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cn(C)nc3c2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccnc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C.Cc1nc2ccc(-c3cccc(/C=C/c4cc(CC[C@@](C)(CO)C(=O)O)ccc4C)c3C)cc2o1.[2H]c1c([2H])c([2H])c(-c2cccc(/C=C/c3cc(CC[C@@](C)(CC)C(=O)O)ccc3C)c2C)c([2H])c1[2H].
What is the InChIKey of (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid?
The InChIKey is GJYORAABHDCELF-GBWVPMOJSA-N. The full InChI is InChI=1S/C30H32N2O3.C30H31NO4.C29H32O2.C27H29NO3.C26H28N2O3/c1-20-8-9-22(14-15-30(3,19-33)29(34)35)16-24(20)11-10-23-6-5-7-27(21(23)2)25-12-13-26-18-32(4)31-28(26)17-25;1-19-8-9-22(14-15-30(4,18-32)29(33)34)16-24(19)11-10-23-6-5-7-26(20(23)2)25-12-13-27-28(17-25)35-21(3)31-27;1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25;1-19-9-10-21(13-14-27(3,18-29)26(30)31)16-23(19)12-11-22-6-4-8-25(20(22)2)24-7-5-15-28-17-24;1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);5-13,16-17,32H,14-15,18H2,1-4H3,(H,33,34);6-17,20H,5,18-19H2,1-4H3,(H,30,31);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b2*11-10+;17-16+;12-11+;10-9+/t2*30-;29-;27-;26-/m00100/s1/i;;6D,7D,8D,10D,11D;;.
What are the key properties of (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid?
(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid has a molecular weight of 2187.84 g/mol, XLogP of 30.72, 40 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid is sourced from PubChem (CID 164987725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).