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]-1,1,1-trifluoromethanesulfonamide — IUPAC name, SMILES, InChIKey & properties

Name: 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]-1,1,1-trifluoromethanesulfonamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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]-1,1,1-trifluoromethanesulfonamide

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]-1,1,1-trifluoromethanesulfonamide (PubChem CID 157433844) has the molecular formula C70H114F3N11O14S and a molecular weight of 1422.81 g/mol. Its IUPAC name is 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]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name	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]-1,1,1-trifluoromethanesulfonamide
PubChem CID	157433844
Molecular Formula	C70H114F3N11O14S
Molecular Weight	1422.81 g/mol
Exact Mass	1421.82
IUPAC Name	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]-1,1,1-trifluoromethanesulfonamide
SMILES	CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(NS(=O)(=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/C70H114F3N11O14S/c1-24-46-33-57(87)61(62(89)43(14)32-58-75-49-26-25-47(34-50(49)76-58)77-99(97,98)70(71,72)73)84(23)69(96)60(42(12)13)83(22)68(95)54(30-40(8)9)82(21)67(94)53(29-39(6)7)81(20)64(91)45(16)74-63(90)44(15)31-55(85)52(28-38(4)5)80(19)66(93)48(41(10)11)35-56(86)51(27-37(2)3)79(18)59(88)36-78(17)65(46)92/h25-26,34,37-46,48,51-54,60-62,77,89H,24,27-33,35-36H2,1-23H3,(H,74,90)(H,75,76)/t43-,44-,45-,46-,48+,51+,52+,53+,54+,60+,61-,62-/m1/s1
InChIKey	JEBJRENGDVGFFH-RFXKRQBDSA-N
XLogP	6.96
TPSA	317.56 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	17
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.81
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Analyze 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]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of 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]-1,1,1-trifluoromethanesulfonamide (CID 157433844) is 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]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for 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]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for 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]-1,1,1-trifluoromethanesulfonamide is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(NS(=O)(=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 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]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is JEBJRENGDVGFFH-RFXKRQBDSA-N. The full InChI is InChI=1S/C70H114F3N11O14S/c1-24-46-33-57(87)61(62(89)43(14)32-58-75-49-26-25-47(34-50(49)76-58)77-99(97,98)70(71,72)73)84(23)69(96)60(42(12)13)83(22)68(95)54(30-40(8)9)82(21)67(94)53(29-39(6)7)81(20)64(91)45(16)74-63(90)44(15)31-55(85)52(28-38(4)5)80(19)66(93)48(41(10)11)35-56(86)51(27-37(2)3)79(18)59(88)36-78(17)65(46)92/h25-26,34,37-46,48,51-54,60-62,77,89H,24,27-33,35-36H2,1-23H3,(H,74,90)(H,75,76)/t43-,44-,45-,46-,48+,51+,52+,53+,54+,60+,61-,62-/m1/s1.

What are the key properties of 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]-1,1,1-trifluoromethanesulfonamide?

Where does this data come from?

All data for 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]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 157433844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).