2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid

C68H113N13O14 — CID 122432127

IUPAC2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid
SMILESCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)O)cc3n2C)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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C68H113N13O14/c1-25-45-63(89)74(17)34-53(82)76(19)48(28-35(2)3)60(86)73-54(39(10)11)66(92)77(20)49(29-36(4)5)59(85)69-42(15)58(84)70-43(16)62(88)78(21)50(30-37(6)7)64(90)79(22)51(31-38(8)9)65(91)80(23)55(40(12)13)67(93)81(24)56(61(87)72-45)57(83)41(14)32-52-71-46-27-26-44(68(94)95)33-47(46)75(52)18/h26-27,33,35-43,45,48-51,54-57,83H,25,28-32,34H2,1-24H3,(H,69,85)(H,70,84)(H,72,87)(H,73,86)(H,94,95)/t41-,42+,43-,45+,48+,49+,50+,51+,54+,55+,56?,57-/m1/s1
InChIKeyJRSYOIXKYVZMHP-RJHXTRHJSA-N
MW1336.73 g/mol
LogP3.13
Rot. Bonds16

About 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid

2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 122432127) has the molecular formula C68H113N13O14 and a molecular weight of 1336.73 g/mol. Its IUPAC name is 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID122432127
Molecular FormulaC68H113N13O14
Molecular Weight1336.73 g/mol
Exact Mass1335.85
IUPAC Name2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid
SMILESCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)O)cc3n2C)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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C68H113N13O14/c1-25-45-63(89)74(17)34-53(82)76(19)48(28-35(2)3)60(86)73-54(39(10)11)66(92)77(20)49(29-36(4)5)59(85)69-42(15)58(84)70-43(16)62(88)78(21)50(30-37(6)7)64(90)79(22)51(31-38(8)9)65(91)80(23)55(40(12)13)67(93)81(24)56(61(87)72-45)57(83)41(14)32-52-71-46-27-26-44(68(94)95)33-47(46)75(52)18/h26-27,33,35-43,45,48-51,54-57,83H,25,28-32,34H2,1-24H3,(H,69,85)(H,70,84)(H,72,87)(H,73,86)(H,94,95)/t41-,42+,43-,45+,48+,49+,50+,51+,54+,55+,56?,57-/m1/s1
InChIKeyJRSYOIXKYVZMHP-RJHXTRHJSA-N
XLogP3.13
TPSA333.92 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.73
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid (CID 122432127) is 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid is CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)O)cc3n2C)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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is JRSYOIXKYVZMHP-RJHXTRHJSA-N. The full InChI is InChI=1S/C68H113N13O14/c1-25-45-63(89)74(17)34-53(82)76(19)48(28-35(2)3)60(86)73-54(39(10)11)66(92)77(20)49(29-36(4)5)59(85)69-42(15)58(84)70-43(16)62(88)78(21)50(30-37(6)7)64(90)79(22)51(31-38(8)9)65(91)80(23)55(40(12)13)67(93)81(24)56(61(87)72-45)57(83)41(14)32-52-71-46-27-26-44(68(94)95)33-47(46)75(52)18/h26-27,33,35-43,45,48-51,54-57,83H,25,28-32,34H2,1-24H3,(H,69,85)(H,70,84)(H,72,87)(H,73,86)(H,94,95)/t41-,42+,43-,45+,48+,49+,50+,51+,54+,55+,56?,57-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid?
2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 1336.73 g/mol, XLogP of 3.13, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-[(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]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 122432127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).