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;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]-1H-benzimidazole-4-carboxylate

C141H230N20O28 — CID 157183352

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;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]-1H-benzimidazole-4-carboxylate
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.CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)OC)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/C71H116N10O14.C70H114N10O14/c1-25-47-35-57(84)62(63(86)44(14)34-58-73-50-28-26-27-48(60(50)74-58)71(94)95-24)81(23)70(93)61(43(12)13)80(22)69(92)54(32-41(8)9)79(21)68(91)53(31-40(6)7)78(20)65(88)46(16)72-64(87)45(15)33-55(82)52(30-39(4)5)77(19)67(90)49(42(10)11)36-56(83)51(29-38(2)3)76(18)59(85)37-75(17)66(47)89;1-24-46-34-56(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/h26-28,38-47,49,51-54,61-63,86H,25,29-37H2,1-24H3,(H,72,87)(H,73,74);25-27,37-46,48,50-53,60-62,85H,24,28-36H2,1-23H3,(H,71,86)(H,72,73)(H,93,94)/t44-,45-,46-,47-,49+,51+,52+,53+,54+,61+,62-,63-;43-,44-,45-,46-,48+,50+,51+,52+,53+,60+,61-,62-/m11/s1
InChIKeyAOUZSMFTIQAMPW-AGUFUDDGSA-N
MW2653.50 g/mol
LogP12.87
Rot. Bonds32

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;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]-1H-benzimidazole-4-carboxylate

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;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]-1H-benzimidazole-4-carboxylate (PubChem CID 157183352) has the molecular formula C141H230N20O28 and a molecular weight of 2653.50 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;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]-1H-benzimidazole-4-carboxylate.

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;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]-1H-benzimidazole-4-carboxylate
PubChem CID157183352
Molecular FormulaC141H230N20O28
Molecular Weight2653.50 g/mol
Exact Mass2651.72
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;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]-1H-benzimidazole-4-carboxylate
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.CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)OC)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/C71H116N10O14.C70H114N10O14/c1-25-47-35-57(84)62(63(86)44(14)34-58-73-50-28-26-27-48(60(50)74-58)71(94)95-24)81(23)70(93)61(43(12)13)80(22)69(92)54(32-41(8)9)79(21)68(91)53(31-40(6)7)78(20)65(88)46(16)72-64(87)45(15)33-55(82)52(30-39(4)5)77(19)67(90)49(42(10)11)36-56(83)51(29-38(2)3)76(18)59(85)37-75(17)66(47)89;1-24-46-34-56(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/h26-28,38-47,49,51-54,61-63,86H,25,29-37H2,1-24H3,(H,72,87)(H,73,74);25-27,37-46,48,50-53,60-62,85H,24,28-36H2,1-23H3,(H,71,86)(H,72,73)(H,93,94)/t44-,45-,46-,47-,49+,51+,52+,53+,54+,61+,62-,63-;43-,44-,45-,46-,48+,50+,51+,52+,53+,60+,61-,62-/m11/s1
InChIKeyAOUZSMFTIQAMPW-AGUFUDDGSA-N
XLogP12.87
TPSA606.38 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002653.50
LogP ≤ 512.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

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;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]-1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 77404410
US10730832, Example 41
CID 145422723
decanoyl-Trp-Asn-Hse-Thr(1)-Gly-Orn(2)-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1).H-DL-His-(2)
CID 73356159
decanoyl-Trp-Asn-Asp-Thr(1)-Gly-His-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3S-Me)-Asp(Ph(2-NH2))-(1)
CID 156012699
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 171352061
2-[2-Fluoro-4-(pyrrolidine-1-carbonyl)-phenylcarbamoyl]-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 68617277
methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
CID 87517166
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
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
2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid
CID 141101508

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;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]-1H-benzimidazole-4-carboxylate?
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;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]-1H-benzimidazole-4-carboxylate (CID 157183352) 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;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]-1H-benzimidazole-4-carboxylate.
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;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]-1H-benzimidazole-4-carboxylate?
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;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]-1H-benzimidazole-4-carboxylate 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.CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3c(C(=O)OC)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;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]-1H-benzimidazole-4-carboxylate?
The InChIKey is AOUZSMFTIQAMPW-AGUFUDDGSA-N. The full InChI is InChI=1S/C71H116N10O14.C70H114N10O14/c1-25-47-35-57(84)62(63(86)44(14)34-58-73-50-28-26-27-48(60(50)74-58)71(94)95-24)81(23)70(93)61(43(12)13)80(22)69(92)54(32-41(8)9)79(21)68(91)53(31-40(6)7)78(20)65(88)46(16)72-64(87)45(15)33-55(82)52(30-39(4)5)77(19)67(90)49(42(10)11)36-56(83)51(29-38(2)3)76(18)59(85)37-75(17)66(47)89;1-24-46-34-56(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/h26-28,38-47,49,51-54,61-63,86H,25,29-37H2,1-24H3,(H,72,87)(H,73,74);25-27,37-46,48,50-53,60-62,85H,24,28-36H2,1-23H3,(H,71,86)(H,72,73)(H,93,94)/t44-,45-,46-,47-,49+,51+,52+,53+,54+,61+,62-,63-;43-,44-,45-,46-,48+,50+,51+,52+,53+,60+,61-,62-/m11/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;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]-1H-benzimidazole-4-carboxylate?
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;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]-1H-benzimidazole-4-carboxylate has a molecular weight of 2653.50 g/mol, XLogP of 12.87, 32 rotatable bonds, 7 hydrogen bond donors, and 29 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;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]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 157183352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).