(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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

C141H151N7O15 — CID 167667416

IUPAC(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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
SMILESCC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.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(-c2ccccn2)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
InChIInChI=1S/C31H33NO3.C30H32N2O3.2C27H29NO3.C26H28N2O3/c1-20-9-10-24(15-16-31(5,19-33)22(3)34)17-26(20)12-11-25-7-6-8-28(21(25)2)27-13-14-29-30(18-27)35-23(4)32-29;1-20-8-9-22(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;1-19-9-10-21(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;1-19-10-11-21(14-15-27(3,18-29)26(30)31)17-23(19)13-12-22-7-6-8-24(20(22)2)25-9-4-5-16-28-25;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/h6-14,17-18,33H,15-16,19H2,1-5H3;5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-13,16-17,29H,14-15,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b12-11+;11-10+;12-11+;13-12+;10-9+/t31-;30-;2*27-;26-/m00000/s1
InChIKeySVMLKYRBMBDQMA-OFBURAEYSA-N
MW2183.79 g/mol
LogP29.20
Rot. Bonds40

About (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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

(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 167667416) has the molecular formula C141H151N7O15 and a molecular weight of 2183.79 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 CID167667416
Molecular FormulaC141H151N7O15
Molecular Weight2183.79 g/mol
Exact Mass2182.13
IUPAC Name(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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
SMILESCC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.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(-c2ccccn2)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
InChIInChI=1S/C31H33NO3.C30H32N2O3.2C27H29NO3.C26H28N2O3/c1-20-9-10-24(15-16-31(5,19-33)22(3)34)17-26(20)12-11-25-7-6-8-28(21(25)2)27-13-14-29-30(18-27)35-23(4)32-29;1-20-8-9-22(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;1-19-9-10-21(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;1-19-10-11-21(14-15-27(3,18-29)26(30)31)17-23(19)13-12-22-7-6-8-24(20(22)2)25-9-4-5-16-28-25;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/h6-14,17-18,33H,15-16,19H2,1-5H3;5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-13,16-17,29H,14-15,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b12-11+;11-10+;12-11+;13-12+;10-9+/t31-;30-;2*27-;26-/m00000/s1
InChIKeySVMLKYRBMBDQMA-OFBURAEYSA-N
XLogP29.20
TPSA362.83 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.79
LogP ≤ 529.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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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Launch Full Analysis

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
(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
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-[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-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-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-ditert-butyl-1,3-benzoxazole
CID 57958542
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]-2,5-ditert-butylphenyl]-6-pyridin-2-yl-3-pyridinyl]-2,5-ditert-butylphenyl]phenyl]-1,3-benzoxazole
CID 57958552
2-[4-[4-[3-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-4,7-ditert-butyl-1,3-benzoxazole
CID 57958563
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)-2,5-ditert-butylphenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]-2,5-ditert-butylphenyl]-1,3-benzoxazole
CID 57958564
2-[4-[4-[2-[4-[4-(5,6-Diethyl-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-diethyl-1,3-benzoxazole
CID 57958567
4,5,6,7-Tetramethyl-2-[4-[4-[6-pyridin-2-yl-2-[4-[4-(4,5,6,7-tetramethyl-1,3-benzoxazol-2-yl)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 57958588

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 167667416) is (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.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(-c2ccccn2)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.
What is the InChIKey of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 SVMLKYRBMBDQMA-OFBURAEYSA-N. The full InChI is InChI=1S/C31H33NO3.C30H32N2O3.2C27H29NO3.C26H28N2O3/c1-20-9-10-24(15-16-31(5,19-33)22(3)34)17-26(20)12-11-25-7-6-8-28(21(25)2)27-13-14-29-30(18-27)35-23(4)32-29;1-20-8-9-22(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;1-19-9-10-21(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;1-19-10-11-21(14-15-27(3,18-29)26(30)31)17-23(19)13-12-22-7-6-8-24(20(22)2)25-9-4-5-16-28-25;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/h6-14,17-18,33H,15-16,19H2,1-5H3;5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-13,16-17,29H,14-15,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b12-11+;11-10+;12-11+;13-12+;10-9+/t31-;30-;2*27-;26-/m00000/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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?
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 2183.79 g/mol, XLogP of 29.20, 40 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(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-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 167667416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).