(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane

C170H226N20O38S4 — CID 162052941

IUPAC(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane
SMILESC.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1COC[C@@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H55N5O9S.C42H53N5O9S.2C41H51N5O10S.4CH4/c1-3-28-23-42(28,40(50)46-57(52,53)31-17-18-31)45-38(48)34-22-30-24-47(34)39(49)37(26-11-7-8-12-26)44-41(51)56-35-15-9-13-25(35)10-5-4-6-14-33-36(55-30)21-27-20-29(54-2)16-19-32(27)43-33;1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31;2*1-3-28-20-41(28,39(49)45-57(51,52)31-15-16-31)44-36(47)33-19-30-21-46(33)38(48)35(24-9-7-8-10-24)43-40(50)56-34-23-54-22-27(34)12-6-4-5-11-26-17-25-13-14-29(53-2)18-32(25)42-37(26)55-30;;;;/h3,16,19-21,25-26,28,30-31,34-35,37H,1,4-15,17-18,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50);3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50);2*3,5,11,13-14,17-18,24,27-28,30-31,33-35H,1,4,6-10,12,15-16,19-23H2,2H3,(H,43,50)(H,44,47)(H,45,49);4*1H4/b;13-6+;2*11-5+;;;;/t25-,28-,30-,34+,35-,37+,42-;25-,29+,31+,34-,35-,36-,42+;27-,28+,30+,33-,34-,35-,41+;27-,28-,30-,33+,34-,35+,41-;;;;/m1001..../s1
InChIKeyYYUFKFNGRAXZMT-WRGDMAISSA-N
MW3286.05 g/mol
LogP19.80
Rot. Bonds32

About (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane

(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane (PubChem CID 162052941) has the molecular formula C170H226N20O38S4 and a molecular weight of 3286.05 g/mol. Its IUPAC name is (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane.

Molecular Properties

Compound Name(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane
PubChem CID162052941
Molecular FormulaC170H226N20O38S4
Molecular Weight3286.05 g/mol
Exact Mass3283.52
IUPAC Name(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane
SMILESC.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1COC[C@@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H55N5O9S.C42H53N5O9S.2C41H51N5O10S.4CH4/c1-3-28-23-42(28,40(50)46-57(52,53)31-17-18-31)45-38(48)34-22-30-24-47(34)39(49)37(26-11-7-8-12-26)44-41(51)56-35-15-9-13-25(35)10-5-4-6-14-33-36(55-30)21-27-20-29(54-2)16-19-32(27)43-33;1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31;2*1-3-28-20-41(28,39(49)45-57(51,52)31-15-16-31)44-36(47)33-19-30-21-46(33)38(48)35(24-9-7-8-10-24)43-40(50)56-34-23-54-22-27(34)12-6-4-5-11-26-17-25-13-14-29(53-2)18-32(25)42-37(26)55-30;;;;/h3,16,19-21,25-26,28,30-31,34-35,37H,1,4-15,17-18,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50);3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50);2*3,5,11,13-14,17-18,24,27-28,30-31,33-35H,1,4,6-10,12,15-16,19-23H2,2H3,(H,43,50)(H,44,47)(H,45,49);4*1H4/b;13-6+;2*11-5+;;;;/t25-,28-,30-,34+,35-,37+,42-;25-,29+,31+,34-,35-,36-,42+;27-,28+,30+,33-,34-,35-,41+;27-,28-,30-,33+,34-,35+,41-;;;;/m1001..../s1
InChIKeyYYUFKFNGRAXZMT-WRGDMAISSA-N
XLogP19.80
TPSA747.78 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003286.05
LogP ≤ 519.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Analyze (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane with MolForge

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Related Compounds

(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
CID 130347830
(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
CID 163534221
(1R,18R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide
CID 89467179
(1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide
CID 130348025
(1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide
CID 59287193
(4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
CID 123613775
(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
CID 88980296
(1R,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
CID 25141698
(1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide
CID 59287058
(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide
CID 90838670
(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide
CID 45107531
(1R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
CID 170996993

Frequently Asked Questions

What is the IUPAC name of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane?
The IUPAC name of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane (CID 162052941) is (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane.
What is the SMILES notation for (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane?
The canonical SMILES for (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane is C.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1COC[C@@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane?
The InChIKey is YYUFKFNGRAXZMT-WRGDMAISSA-N. The full InChI is InChI=1S/C42H55N5O9S.C42H53N5O9S.2C41H51N5O10S.4CH4/c1-3-28-23-42(28,40(50)46-57(52,53)31-17-18-31)45-38(48)34-22-30-24-47(34)39(49)37(26-11-7-8-12-26)44-41(51)56-35-15-9-13-25(35)10-5-4-6-14-33-36(55-30)21-27-20-29(54-2)16-19-32(27)43-33;1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31;2*1-3-28-20-41(28,39(49)45-57(51,52)31-15-16-31)44-36(47)33-19-30-21-46(33)38(48)35(24-9-7-8-10-24)43-40(50)56-34-23-54-22-27(34)12-6-4-5-11-26-17-25-13-14-29(53-2)18-32(25)42-37(26)55-30;;;;/h3,16,19-21,25-26,28,30-31,34-35,37H,1,4-15,17-18,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50);3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50);2*3,5,11,13-14,17-18,24,27-28,30-31,33-35H,1,4,6-10,12,15-16,19-23H2,2H3,(H,43,50)(H,44,47)(H,45,49);4*1H4/b;13-6+;2*11-5+;;;;/t25-,28-,30-,34+,35-,37+,42-;25-,29+,31+,34-,35-,36-,42+;27-,28+,30+,33-,34-,35-,41+;27-,28-,30-,33+,34-,35+,41-;;;;/m1001..../s1.
What are the key properties of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane?
(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane has a molecular weight of 3286.05 g/mol, XLogP of 19.80, 32 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;(1R,13E,18R,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;(1R,13E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,20,23-trioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide;methane is sourced from PubChem (CID 162052941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).