2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid

C70H114N10O14 — CID 157183353

IUPAC2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)O)cccc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C70H114N10O14/c1-24-46-34-56(83)61(62(85)43(14)33-57-72-49-27-25-26-47(70(93)94)59(49)73-57)80(23)69(92)60(42(12)13)79(22)68(91)53(31-40(8)9)78(21)67(90)52(30-39(6)7)77(20)64(87)45(16)71-63(86)44(15)32-54(81)51(29-38(4)5)76(19)66(89)48(41(10)11)35-55(82)50(28-37(2)3)75(18)58(84)36-74(17)65(46)88/h25-27,37-46,48,50-53,60-62,85H,24,28-36H2,1-23H3,(H,71,86)(H,72,73)(H,93,94)/t43-,44-,45-,46-,48+,50+,51+,52+,53+,60+,61-,62-/m1/s1
InChIKeyARUPVHFUMHNYFM-QBQVFPOQSA-N
MW1319.74 g/mol
LogP6.39
Rot. Bonds16

About 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid

2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 157183353) has the molecular formula C70H114N10O14 and a molecular weight of 1319.74 g/mol. Its IUPAC name is 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID157183353
Molecular FormulaC70H114N10O14
Molecular Weight1319.74 g/mol
Exact Mass1318.85
IUPAC Name2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)O)cccc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C70H114N10O14/c1-24-46-34-56(83)61(62(85)43(14)33-57-72-49-27-25-26-47(70(93)94)59(49)73-57)80(23)69(92)60(42(12)13)79(22)68(91)53(31-40(8)9)78(21)67(90)52(30-39(6)7)77(20)64(87)45(16)71-63(86)44(15)32-54(81)51(29-38(4)5)76(19)66(89)48(41(10)11)35-55(82)50(28-37(2)3)75(18)58(84)36-74(17)65(46)88/h25-27,37-46,48,50-53,60-62,85H,24,28-36H2,1-23H3,(H,71,86)(H,72,73)(H,93,94)/t43-,44-,45-,46-,48+,50+,51+,52+,53+,60+,61-,62-/m1/s1
InChIKeyARUPVHFUMHNYFM-QBQVFPOQSA-N
XLogP6.39
TPSA308.69 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.74
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate
CID 158608940
N-[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 157433844
(2S)-1-[1-[(2S)-1-[1-[(2S)-1-[1-[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 157323444
4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 159820861
(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 158561621
(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-14-[(1R,2R)-3-[6-(3,4-diaminophenyl)-1H-benzimidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;N-[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazol-5-yl]-2,2,2-trifluoroacetamide
CID 161073675
N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide
CID 158582857
23-butan-2-yl-17-ethyl-14-[(E)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,29-tris(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;17,22-diethyl-14-[(E)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,20,28,32-nonamethyl-5,8,29-tris(2-methylpropyl)-11,23,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;17-ethyl-14-[(E)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 160559268
(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-(4-methylpiperazin-1-yl)butyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-(3-oxopiperidin-1-yl)butyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,5R,8R,11R,14R,17R,23S,26R,29R,32S)-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,17,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 160985985
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 158125445
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]butyl]-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 146871637
(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 157363302

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid (CID 157183353) is 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)O)cccc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ARUPVHFUMHNYFM-QBQVFPOQSA-N. The full InChI is InChI=1S/C70H114N10O14/c1-24-46-34-56(83)61(62(85)43(14)33-57-72-49-27-25-26-47(70(93)94)59(49)73-57)80(23)69(92)60(42(12)13)79(22)68(91)53(31-40(8)9)78(21)67(90)52(30-39(6)7)77(20)64(87)45(16)71-63(86)44(15)32-54(81)51(29-38(4)5)76(19)66(89)48(41(10)11)35-55(82)50(28-37(2)3)75(18)58(84)36-74(17)65(46)88/h25-27,37-46,48,50-53,60-62,85H,24,28-36H2,1-23H3,(H,71,86)(H,72,73)(H,93,94)/t43-,44-,45-,46-,48+,50+,51+,52+,53+,60+,61-,62-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid?
2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 1319.74 g/mol, XLogP of 6.39, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 157183353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).