2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid

C66H110FN13O13 — CID 123917530

IUPAC2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)CC1C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(O)C(C)Cc2nc3c(C(=O)O)cc(F)cc3[nH]2)C(=O)NC(C)CN(C)CC(=O)N1C
InChIInChI=1S/C66H110FN13O13/c1-33(2)24-46-59(85)73-52(37(9)10)64(90)76(19)47(25-34(3)4)58(84)69-41(15)57(83)70-42(16)61(87)77(20)48(26-35(5)6)62(88)78(21)49(27-36(7)8)63(89)79(22)54(38(11)12)65(91)80(23)55(60(86)68-40(14)31-74(17)32-51(81)75(46)18)56(82)39(13)28-50-71-45-30-43(67)29-44(66(92)93)53(45)72-50/h29-30,33-42,46-49,52,54-56,82H,24-28,31-32H2,1-23H3,(H,68,86)(H,69,84)(H,70,83)(H,71,72)(H,73,85)(H,92,93)
InChIKeyMSBAKEZGSYFPDD-UHFFFAOYSA-N
MW1312.68 g/mol
LogP3.34
Rot. Bonds15

About 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid

2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid (PubChem CID 123917530) has the molecular formula C66H110FN13O13 and a molecular weight of 1312.68 g/mol. Its IUPAC name is 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
PubChem CID123917530
Molecular FormulaC66H110FN13O13
Molecular Weight1312.68 g/mol
Exact Mass1311.83
IUPAC Name2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)CC1C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(O)C(C)Cc2nc3c(C(=O)O)cc(F)cc3[nH]2)C(=O)NC(C)CN(C)CC(=O)N1C
InChIInChI=1S/C66H110FN13O13/c1-33(2)24-46-59(85)73-52(37(9)10)64(90)76(19)47(25-34(3)4)58(84)69-41(15)57(83)70-42(16)61(87)77(20)48(26-35(5)6)62(88)78(21)49(27-36(7)8)63(89)79(22)54(38(11)12)65(91)80(23)55(60(86)68-40(14)31-74(17)32-51(81)75(46)18)56(82)39(13)28-50-71-45-30-43(67)29-44(66(92)93)53(45)72-50/h29-30,33-42,46-49,52,54-56,82H,24-28,31-32H2,1-23H3,(H,68,86)(H,69,84)(H,70,83)(H,71,72)(H,73,85)(H,92,93)
InChIKeyMSBAKEZGSYFPDD-UHFFFAOYSA-N
XLogP3.34
TPSA327.71 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.68
LogP ≤ 53.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylic acid
CID 73333515
methyl 2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate
CID 73333729
methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate
CID 71712464
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)propyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73333613
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363764
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 147431180
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 150380688
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 153402962
tert-butyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 166638736
3-[[2-Cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 45279041
ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 58101783
2-((S)-1-tert-butoxycarbonylaminoethyl)-5-fluoro-3-phenyl-3H-benzoimidazole-4-carboxylic acid
CID 68158022

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid (CID 123917530) is 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid is CC(C)CC1C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(O)C(C)Cc2nc3c(C(=O)O)cc(F)cc3[nH]2)C(=O)NC(C)CN(C)CC(=O)N1C.
What is the InChIKey of 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
The InChIKey is MSBAKEZGSYFPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H110FN13O13/c1-33(2)24-46-59(85)73-52(37(9)10)64(90)76(19)47(25-34(3)4)58(84)69-41(15)57(83)70-42(16)61(87)77(20)48(26-35(5)6)62(88)78(21)49(27-36(7)8)63(89)79(22)54(38(11)12)65(91)80(23)55(60(86)68-40(14)31-74(17)32-51(81)75(46)18)56(82)39(13)28-50-71-45-30-43(67)29-44(66(92)93)53(45)72-50/h29-30,33-42,46-49,52,54-56,82H,24-28,31-32H2,1-23H3,(H,68,86)(H,69,84)(H,70,83)(H,71,72)(H,73,85)(H,92,93).
What are the key properties of 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid has a molecular weight of 1312.68 g/mol, XLogP of 3.34, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 123917530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).