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]-3-methylbenzimidazole-5-carboxylate

C69H115N13O14 — CID 89425813

IUPACmethyl 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]-3-methylbenzimidazole-5-carboxylate
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)OC)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/C69H115N13O14/c1-26-46-64(90)75(17)35-54(83)77(19)49(29-36(2)3)61(87)74-55(40(10)11)67(93)78(20)50(30-37(4)5)60(86)70-43(15)59(85)71-44(16)63(89)79(21)51(31-38(6)7)65(91)80(22)52(32-39(8)9)66(92)81(23)56(41(12)13)68(94)82(24)57(62(88)73-46)58(84)42(14)33-53-72-47-28-27-45(69(95)96-25)34-48(47)76(53)18/h27-28,34,36-44,46,49-52,55-58,84H,26,29-33,35H2,1-25H3,(H,70,86)(H,71,85)(H,73,88)(H,74,87)/t42-,43+,44-,46+,49+,50+,51+,52+,55+,56+,57+,58-/m1/s1
InChIKeyZXXPOJHDFCRDSB-ZFJUGYBRSA-N
MW1350.76 g/mol
LogP3.22
Rot. Bonds16

About 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]-3-methylbenzimidazole-5-carboxylate

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]-3-methylbenzimidazole-5-carboxylate (PubChem CID 89425813) has the molecular formula C69H115N13O14 and a molecular weight of 1350.76 g/mol. Its IUPAC name is 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]-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 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]-3-methylbenzimidazole-5-carboxylate
PubChem CID89425813
Molecular FormulaC69H115N13O14
Molecular Weight1350.76 g/mol
Exact Mass1349.87
IUPAC Namemethyl 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]-3-methylbenzimidazole-5-carboxylate
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)OC)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/C69H115N13O14/c1-26-46-64(90)75(17)35-54(83)77(19)49(29-36(2)3)61(87)74-55(40(10)11)67(93)78(20)50(30-37(4)5)60(86)70-43(15)59(85)71-44(16)63(89)79(21)51(31-38(6)7)65(91)80(22)52(32-39(8)9)66(92)81(23)56(41(12)13)68(94)82(24)57(62(88)73-46)58(84)42(14)33-53-72-47-28-27-45(69(95)96-25)34-48(47)76(53)18/h27-28,34,36-44,46,49-52,55-58,84H,26,29-33,35H2,1-25H3,(H,70,86)(H,71,85)(H,73,88)(H,74,87)/t42-,43+,44-,46+,49+,50+,51+,52+,55+,56+,57+,58-/m1/s1
InChIKeyZXXPOJHDFCRDSB-ZFJUGYBRSA-N
XLogP3.22
TPSA322.92 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.76
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 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]-3-methylbenzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of 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]-3-methylbenzimidazole-5-carboxylate (CID 89425813) is 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]-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for 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]-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for 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]-3-methylbenzimidazole-5-carboxylate is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)OC)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 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]-3-methylbenzimidazole-5-carboxylate?
The InChIKey is ZXXPOJHDFCRDSB-ZFJUGYBRSA-N. The full InChI is InChI=1S/C69H115N13O14/c1-26-46-64(90)75(17)35-54(83)77(19)49(29-36(2)3)61(87)74-55(40(10)11)67(93)78(20)50(30-37(4)5)60(86)70-43(15)59(85)71-44(16)63(89)79(21)51(31-38(6)7)65(91)80(22)52(32-39(8)9)66(92)81(23)56(41(12)13)68(94)82(24)57(62(88)73-46)58(84)42(14)33-53-72-47-28-27-45(69(95)96-25)34-48(47)76(53)18/h27-28,34,36-44,46,49-52,55-58,84H,26,29-33,35H2,1-25H3,(H,70,86)(H,71,85)(H,73,88)(H,74,87)/t42-,43+,44-,46+,49+,50+,51+,52+,55+,56+,57+,58-/m1/s1.
What are the key properties of 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]-3-methylbenzimidazole-5-carboxylate?
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]-3-methylbenzimidazole-5-carboxylate has a molecular weight of 1350.76 g/mol, XLogP of 3.22, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 89425813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).