(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

C146H234F3N23O25 — CID 161073675

About (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

(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 (PubChem CID 161073675) has the molecular formula C146H234F3N23O25 and a molecular weight of 2768.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161073675
• Molecular Formula: C146H234F3N23O25
• Molecular Weight: 2768.61 g/mol
• Exact Mass: 2766.77
• IUPAC Name: (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
• SMILES: CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(-c4ccc(N)c(N)c4)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)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)Cc2nc3ccc(NC(=O)C(F)(F)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)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
• InChI: InChI=1S/C75H120N12O12.C71H114F3N11O13/c1-24-49-37-63(90)67(68(92)46(14)34-64-79-55-28-26-51(36-56(55)80-64)50-25-27-53(76)54(77)35-50)87(23)75(99)66(45(12)13)86(22)74(98)60(32-43(8)9)85(21)73(97)59(31-42(6)7)84(20)70(94)48(16)78-69(93)47(15)33-61(88)58(30-41(4)5)83(19)72(96)52(44(10)11)38-62(89)57(29-40(2)3)82(18)65(91)39-81(17)71(49)95;1-24-46-33-57(88)61(62(90)43(14)32-58-77-49-26-25-47(34-50(49)78-58)76-70(98)71(72,73)74)85(23)69(97)60(42(12)13)84(22)68(96)54(30-40(8)9)83(21)67(95)53(29-39(6)7)82(20)64(92)45(16)75-63(91)44(15)31-55(86)52(28-38(4)5)81(19)66(94)48(41(10)11)35-56(87)51(27-37(2)3)80(18)59(89)36-79(17)65(46)93/h25-28,35-36,40-49,52,57-60,66-68,92H,24,29-34,37-39,76-77H2,1-23H3,(H,78,93)(H,79,80);25-26,34,37-46,48,51-54,60-62,90H,24,27-33,35-36H2,1-23H3,(H,75,91)(H,76,98)(H,77,78)/t46-,47-,48-,49-,52+,57+,58+,59+,60+,66+,67-,68-;43-,44-,45-,46-,48+,51+,52+,53+,54+,60+,61-,62-/m11/s1
• InChIKey: UEZFFPKZCPUEKI-MBLIURITSA-N
• XLogP: 14.72
• TPSA: 623.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2768.61
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(-c4ccc(N)c(N)c4)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)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)Cc2nc3ccc(NC(=O)C(F)(F)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)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 (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?

The InChIKey is UEZFFPKZCPUEKI-MBLIURITSA-N. The full InChI is InChI=1S/C75H120N12O12.C71H114F3N11O13/c1-24-49-37-63(90)67(68(92)46(14)34-64-79-55-28-26-51(36-56(55)80-64)50-25-27-53(76)54(77)35-50)87(23)75(99)66(45(12)13)86(22)74(98)60(32-43(8)9)85(21)73(97)59(31-42(6)7)84(20)70(94)48(16)78-69(93)47(15)33-61(88)58(30-41(4)5)83(19)72(96)52(44(10)11)38-62(89)57(29-40(2)3)82(18)65(91)39-81(17)71(49)95;1-24-46-33-57(88)61(62(90)43(14)32-58-77-49-26-25-47(34-50(49)78-58)76-70(98)71(72,73)74)85(23)69(97)60(42(12)13)84(22)68(96)54(30-40(8)9)83(21)67(95)53(29-39(6)7)82(20)64(92)45(16)75-63(91)44(15)31-55(86)52(28-38(4)5)81(19)66(94)48(41(10)11)35-56(87)51(27-37(2)3)80(18)59(89)36-79(17)65(46)93/h25-28,35-36,40-49,52,57-60,66-68,92H,24,29-34,37-39,76-77H2,1-23H3,(H,78,93)(H,79,80);25-26,34,37-46,48,51-54,60-62,90H,24,27-33,35-36H2,1-23H3,(H,75,91)(H,76,98)(H,77,78)/t46-,47-,48-,49-,52+,57+,58+,59+,60+,66+,67-,68-;43-,44-,45-,46-,48+,51+,52+,53+,54+,60+,61-,62-/m11/s1.

What are the key properties of (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?

(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 has a molecular weight of 2768.61 g/mol, XLogP of 14.72, 32 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161073675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).