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

C128H144F12N12O12S4 — CID 157243949

IUPACtetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
SMILESCC.CC.CC.CC.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S.S.S.S
InChIInChI=1S/4C30H28F3N3O3.4C2H6.4H2S/c4*1-18-11-13-20(14-12-18)27-34-24-9-5-6-10-25(24)36(27)26(19-7-3-2-4-8-19)28(37)35-23-16-15-21(29(38)39)17-22(23)30(31,32)33;4*1-2;;;;/h4*5-6,9-17,19,26H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);4*1-2H3;4*1H2/t4*26-;;;;;;;;/m0000......../s1
InChIKeyAVNOBFGNXNFAFO-UQKVXKGVSA-N
MW2398.88 g/mol
LogP34.51
Rot. Bonds24

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

tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane (PubChem CID 157243949) has the molecular formula C128H144F12N12O12S4 and a molecular weight of 2398.88 g/mol. Its IUPAC name is tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane.

Molecular Properties

Compound Nametetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
PubChem CID157243949
Molecular FormulaC128H144F12N12O12S4
Molecular Weight2398.88 g/mol
Exact Mass2396.97
IUPAC Nametetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
SMILESCC.CC.CC.CC.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S.S.S.S
InChIInChI=1S/4C30H28F3N3O3.4C2H6.4H2S/c4*1-18-11-13-20(14-12-18)27-34-24-9-5-6-10-25(24)36(27)26(19-7-3-2-4-8-19)28(37)35-23-16-15-21(29(38)39)17-22(23)30(31,32)33;4*1-2;;;;/h4*5-6,9-17,19,26H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);4*1-2H3;4*1H2/t4*26-;;;;;;;;/m0000......../s1
InChIKeyAVNOBFGNXNFAFO-UQKVXKGVSA-N
XLogP34.51
TPSA336.88 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002398.88
LogP ≤ 534.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Related Compounds

2-[2-[5-[(2-Amino-2-oxo-ethyl)carbamoyl]-2-phenyl-phenyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276001
4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid
CID 126962447
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19964562
2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylic acid
CID 21023500
1-Cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515496
1-Cyclohexyl-2-[4-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515564
1-Cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid
CID 23515565
1-Cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515582
4-[[2-Cyclohexyl-2-[5,6-difluoro-2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 44198361
4-[[2-Cyclohexyl-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 44198362
4-[[2-Cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 44198980
4-[[2-Cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid
CID 45279040

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
The IUPAC name of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane (CID 157243949) is tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-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)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
The canonical SMILES for tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane is CC.CC.CC.CC.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.Cc1ccc(-c2nc3ccccc3n2[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)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
The InChIKey is AVNOBFGNXNFAFO-UQKVXKGVSA-N. The full InChI is InChI=1S/4C30H28F3N3O3.4C2H6.4H2S/c4*1-18-11-13-20(14-12-18)27-34-24-9-5-6-10-25(24)36(27)26(19-7-3-2-4-8-19)28(37)35-23-16-15-21(29(38)39)17-22(23)30(31,32)33;4*1-2;;;;/h4*5-6,9-17,19,26H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);4*1-2H3;4*1H2/t4*26-;;;;;;;;/m0000......../s1.
What are the key properties of tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane?
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane has a molecular weight of 2398.88 g/mol, XLogP of 34.51, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane is sourced from PubChem (CID 157243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).