tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane

C130H142F12N8O12S4 — CID 158340115

IUPACtetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
SMILESCC.CC.CC.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S.S.S.S
InChIInChI=1S/4C31H29F3N2O3.3C2H6.4H2S/c4*1-19-11-13-20(14-12-19)27-18-22-9-5-6-10-26(22)36(27)28(21-7-3-2-4-8-21)29(37)35-25-16-15-23(30(38)39)17-24(25)31(32,33)34;3*1-2;;;;/h4*5-6,9-18,21,28H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);3*1-2H3;4*1H2/t4*28-;;;;;;;/m0000......./s1
InChIKeyGRBCKCHOEWKZHN-IWIYVJIGSA-N
MW2364.85 g/mol
LogP35.91
Rot. Bonds24

About tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane

tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane (PubChem CID 158340115) has the molecular formula C130H142F12N8O12S4 and a molecular weight of 2364.85 g/mol. Its IUPAC name is tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane.

Molecular Properties

Compound Nametetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
PubChem CID158340115
Molecular FormulaC130H142F12N8O12S4
Molecular Weight2364.85 g/mol
Exact Mass2362.94
IUPAC Nametetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
SMILESCC.CC.CC.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S.S.S.S
InChIInChI=1S/4C31H29F3N2O3.3C2H6.4H2S/c4*1-19-11-13-20(14-12-19)27-18-22-9-5-6-10-26(22)36(27)28(21-7-3-2-4-8-21)29(37)35-25-16-15-23(30(38)39)17-24(25)31(32,33)34;3*1-2;;;;/h4*5-6,9-18,21,28H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);3*1-2H3;4*1H2/t4*28-;;;;;;;/m0000......./s1
InChIKeyGRBCKCHOEWKZHN-IWIYVJIGSA-N
XLogP35.91
TPSA285.32 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002364.85
LogP ≤ 535.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

1-Methyl-5-[4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamido]-1H-indole-2-carboxylic acid hemihydrate
CID 87632868
4-[[2-[2-(4-Chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
CID 123490251
4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid
CID 124162249
4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
CID 129120192
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
CID 157243949
4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane
CID 157295049
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane
CID 157725704
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158284498
lithium;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydroindeno[1,2-c]pyridine-2,8-dicarboxylate;N-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide;methane;methyl 5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid;hydroxide
CID 158666744
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158777895
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;methane;sulfane
CID 159222962

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
The IUPAC name of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane (CID 158340115) is tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane.
What is the SMILES notation for tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
The canonical SMILES for tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane is CC.CC.CC.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S.S.S.S.
What is the InChIKey of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
The InChIKey is GRBCKCHOEWKZHN-IWIYVJIGSA-N. The full InChI is InChI=1S/4C31H29F3N2O3.3C2H6.4H2S/c4*1-19-11-13-20(14-12-19)27-18-22-9-5-6-10-26(22)36(27)28(21-7-3-2-4-8-21)29(37)35-25-16-15-23(30(38)39)17-24(25)31(32,33)34;3*1-2;;;;/h4*5-6,9-18,21,28H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);3*1-2H3;4*1H2/t4*28-;;;;;;;/m0000......./s1.
What are the key properties of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane has a molecular weight of 2364.85 g/mol, XLogP of 35.91, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane is sourced from PubChem (CID 158340115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).