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]-6-fluoro-1H-benzimidazole-4-carboxylic acid

C67H110FN13O14 — CID 89425739

IUPAC2-[(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]-6-fluoro-1H-benzimidazole-4-carboxylic acid
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)O)cc(F)cc3[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)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/C67H110FN13O14/c1-24-44-62(89)75(17)32-51(82)76(18)46(25-33(2)3)59(86)74-52(37(10)11)65(92)77(19)47(26-34(4)5)58(85)69-40(15)57(84)70-41(16)61(88)78(20)48(27-35(6)7)63(90)79(21)49(28-36(8)9)64(91)80(22)54(38(12)13)66(93)81(23)55(60(87)72-44)56(83)39(14)29-50-71-45-31-42(68)30-43(67(94)95)53(45)73-50/h30-31,33-41,44,46-49,52,54-56,83H,24-29,32H2,1-23H3,(H,69,85)(H,70,84)(H,71,73)(H,72,87)(H,74,86)(H,94,95)/t39-,40+,41-,44+,46+,47+,48+,49+,52+,54+,55+,56-/m1/s1
InChIKeyNKDGRRLGPCWKAT-YPVARNMUSA-N
MW1340.69 g/mol
LogP3.26
Rot. Bonds16

About 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid

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]-6-fluoro-1H-benzimidazole-4-carboxylic acid (PubChem CID 89425739) has the molecular formula C67H110FN13O14 and a molecular weight of 1340.69 g/mol. Its IUPAC name is 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(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]-6-fluoro-1H-benzimidazole-4-carboxylic acid
PubChem CID89425739
Molecular FormulaC67H110FN13O14
Molecular Weight1340.69 g/mol
Exact Mass1339.83
IUPAC Name2-[(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]-6-fluoro-1H-benzimidazole-4-carboxylic acid
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)O)cc(F)cc3[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)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/C67H110FN13O14/c1-24-44-62(89)75(17)32-51(82)76(18)46(25-33(2)3)59(86)74-52(37(10)11)65(92)77(19)47(26-34(4)5)58(85)69-40(15)57(84)70-41(16)61(88)78(20)48(27-35(6)7)63(90)79(21)49(28-36(8)9)64(91)80(22)54(38(12)13)66(93)81(23)55(60(87)72-44)56(83)39(14)29-50-71-45-31-42(68)30-43(67(94)95)53(45)73-50/h30-31,33-41,44,46-49,52,54-56,83H,24-29,32H2,1-23H3,(H,69,85)(H,70,84)(H,71,73)(H,72,87)(H,74,86)(H,94,95)/t39-,40+,41-,44+,46+,47+,48+,49+,52+,54+,55+,56-/m1/s1
InChIKeyNKDGRRLGPCWKAT-YPVARNMUSA-N
XLogP3.26
TPSA344.78 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.69
LogP ≤ 53.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid (CID 89425739) is 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)O)cc(F)cc3[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)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-[(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]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
The InChIKey is NKDGRRLGPCWKAT-YPVARNMUSA-N. The full InChI is InChI=1S/C67H110FN13O14/c1-24-44-62(89)75(17)32-51(82)76(18)46(25-33(2)3)59(86)74-52(37(10)11)65(92)77(19)47(26-34(4)5)58(85)69-40(15)57(84)70-41(16)61(88)78(20)48(27-35(6)7)63(90)79(21)49(28-36(8)9)64(91)80(22)54(38(12)13)66(93)81(23)55(60(87)72-44)56(83)39(14)29-50-71-45-31-42(68)30-43(67(94)95)53(45)73-50/h30-31,33-41,44,46-49,52,54-56,83H,24-29,32H2,1-23H3,(H,69,85)(H,70,84)(H,71,73)(H,72,87)(H,74,86)(H,94,95)/t39-,40+,41-,44+,46+,47+,48+,49+,52+,54+,55+,56-/m1/s1.
What are the key properties of 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid?
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]-6-fluoro-1H-benzimidazole-4-carboxylic acid has a molecular weight of 1340.69 g/mol, XLogP of 3.26, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-6-fluoro-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 89425739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).