(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

C245H336F2N24O54S6 — CID 158063954

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIInChI=1S/C42H58N4O9S.C41H56N4O9S.C41H58N4O9S.C41H56N4O9S.C40H54F2N4O9S.C40H54N4O9S/c1-39(2,3)34-36(48)46-23-41(54-7,22-32(46)35(47)44-42(21-31(42)25-11-12-25)37(49)45-56(51,52)30-15-16-30)29-14-13-26-20-33(53-6)27(18-28(26)19-29)10-8-9-17-40(4,5)24-55-38(50)43-34;1-9-28-22-41(28,36(48)44-55(50,51)30-14-15-30)43-34(46)31-23-40(53-8)24-45(31)35(47)33(38(2,3)4)42-37(49)54-18-17-39(5,6)16-10-11-26-19-27-20-29(40)13-12-25(27)21-32(26)52-7;2*1-9-28-21-41(28,36(48)44-55(50,51)30-15-16-30)43-34(46)31-22-40(53-8)23-45(31)35(47)33(38(2,3)4)42-37(49)54-24-39(5,6)17-11-10-12-26-18-27-19-29(40)14-13-25(27)20-32(26)52-7;1-37(2,3)31-34(48)46-22-39(54-7,21-29(46)33(47)44-40(20-28(40)32(41)42)35(49)45-56(51,52)27-12-13-27)26-11-10-23-19-30(53-6)24(17-25(23)18-26)9-8-14-38(4,5)15-16-55-36(50)43-31;1-38(2,3)33-35(46)44-23-39(52-5,22-31(44)34(45)42-40(21-30(40)24-11-12-24)36(47)43-54(49,50)29-15-16-29)28-14-13-25-20-32(51-4)26(18-27(25)19-28)10-8-6-7-9-17-53-37(48)41-33/h13-14,18-20,25,30-32,34H,8-12,15-17,21-24H2,1-7H3,(H,43,50)(H,44,47)(H,45,49);9,12-13,19-21,28,30-31,33H,1,10-11,14-18,22-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48);13-14,18-20,28,30-31,33H,9-12,15-17,21-24H2,1-8H3,(H,42,49)(H,43,46)(H,44,48);9,13-14,18-20,28,30-31,33H,1,10-12,15-17,21-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48);10-11,17-19,27-29,31-32H,8-9,12-16,20-22H2,1-7H3,(H,43,50)(H,44,47)(H,45,49);13-14,18-20,24,29-31,33H,6-12,15-17,21-23H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t31-,32-,34+,41-,42+;3*28-,31+,33-,40+,41-;28-,29-,31+,39-,40+;30-,31-,33+,39-,40+/m011100/s1
InChIKeyFKZOKYFRKQDGGT-KGXPQOBXSA-N
MW4711.90 g/mol
LogP29.24
Rot. Bonds48

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (PubChem CID 158063954) has the molecular formula C245H336F2N24O54S6 and a molecular weight of 4711.90 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
PubChem CID158063954
Molecular FormulaC245H336F2N24O54S6
Molecular Weight4711.90 g/mol
Exact Mass4708.26
IUPAC Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIInChI=1S/C42H58N4O9S.C41H56N4O9S.C41H58N4O9S.C41H56N4O9S.C40H54F2N4O9S.C40H54N4O9S/c1-39(2,3)34-36(48)46-23-41(54-7,22-32(46)35(47)44-42(21-31(42)25-11-12-25)37(49)45-56(51,52)30-15-16-30)29-14-13-26-20-33(53-6)27(18-28(26)19-29)10-8-9-17-40(4,5)24-55-38(50)43-34;1-9-28-22-41(28,36(48)44-55(50,51)30-14-15-30)43-34(46)31-23-40(53-8)24-45(31)35(47)33(38(2,3)4)42-37(49)54-18-17-39(5,6)16-10-11-26-19-27-20-29(40)13-12-25(27)21-32(26)52-7;2*1-9-28-21-41(28,36(48)44-55(50,51)30-15-16-30)43-34(46)31-22-40(53-8)23-45(31)35(47)33(38(2,3)4)42-37(49)54-24-39(5,6)17-11-10-12-26-18-27-19-29(40)14-13-25(27)20-32(26)52-7;1-37(2,3)31-34(48)46-22-39(54-7,21-29(46)33(47)44-40(20-28(40)32(41)42)35(49)45-56(51,52)27-12-13-27)26-11-10-23-19-30(53-6)24(17-25(23)18-26)9-8-14-38(4,5)15-16-55-36(50)43-31;1-38(2,3)33-35(46)44-23-39(52-5,22-31(44)34(45)42-40(21-30(40)24-11-12-24)36(47)43-54(49,50)29-15-16-29)28-14-13-25-20-32(51-4)26(18-27(25)19-28)10-8-6-7-9-17-53-37(48)41-33/h13-14,18-20,25,30-32,34H,8-12,15-17,21-24H2,1-7H3,(H,43,50)(H,44,47)(H,45,49);9,12-13,19-21,28,30-31,33H,1,10-11,14-18,22-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48);13-14,18-20,28,30-31,33H,9-12,15-17,21-24H2,1-8H3,(H,42,49)(H,43,46)(H,44,48);9,13-14,18-20,28,30-31,33H,1,10-12,15-17,21-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48);10-11,17-19,27-29,31-32H,8-9,12-16,20-22H2,1-7H3,(H,43,50)(H,44,47)(H,45,49);13-14,18-20,24,29-31,33H,6-12,15-17,21-23H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t31-,32-,34+,41-,42+;3*28-,31+,33-,40+,41-;28-,29-,31+,39-,40+;30-,31-,33+,39-,40+/m011100/s1
InChIKeyFKZOKYFRKQDGGT-KGXPQOBXSA-N
XLogP29.24
TPSA1016.64 Ų
H-Bond Donors18
H-Bond Acceptors54
Rotatable Bonds48
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004711.90
LogP ≤ 529.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1054

Analyze (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide with MolForge

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Related Compounds

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;methane
CID 159997308
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
CID 45254720
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
CID 45254917
(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
CID 90704637
(2R,4S,7S)-19-bromo-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
CID 160561815
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-12,12,19-trimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide
CID 159301130
(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[22.2.2.12,5.018,23]nonacosa-1(27),18,20,22,24(28),25-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[22.2.2.12,5.018,23]nonacosa-1(27),18,20,22,24(28),25-hexaene-4-carboxamide
CID 159802511
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
CID 45255555
(2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide
CID 45102621
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide
CID 158478586
(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 157336305
(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide
CID 59266509

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (CID 158063954) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
The InChIKey is FKZOKYFRKQDGGT-KGXPQOBXSA-N. The full InChI is InChI=1S/C42H58N4O9S.C41H56N4O9S.C41H58N4O9S.C41H56N4O9S.C40H54F2N4O9S.C40H54N4O9S/c1-39(2,3)34-36(48)46-23-41(54-7,22-32(46)35(47)44-42(21-31(42)25-11-12-25)37(49)45-56(51,52)30-15-16-30)29-14-13-26-20-33(53-6)27(18-28(26)19-29)10-8-9-17-40(4,5)24-55-38(50)43-34;1-9-28-22-41(28,36(48)44-55(50,51)30-14-15-30)43-34(46)31-23-40(53-8)24-45(31)35(47)33(38(2,3)4)42-37(49)54-18-17-39(5,6)16-10-11-26-19-27-20-29(40)13-12-25(27)21-32(26)52-7;2*1-9-28-21-41(28,36(48)44-55(50,51)30-15-16-30)43-34(46)31-22-40(53-8)23-45(31)35(47)33(38(2,3)4)42-37(49)54-24-39(5,6)17-11-10-12-26-18-27-19-29(40)14-13-25(27)20-32(26)52-7;1-37(2,3)31-34(48)46-22-39(54-7,21-29(46)33(47)44-40(20-28(40)32(41)42)35(49)45-56(51,52)27-12-13-27)26-11-10-23-19-30(53-6)24(17-25(23)18-26)9-8-14-38(4,5)15-16-55-36(50)43-31;1-38(2,3)33-35(46)44-23-39(52-5,22-31(44)34(45)42-40(21-30(40)24-11-12-24)36(47)43-54(49,50)29-15-16-29)28-14-13-25-20-32(51-4)26(18-27(25)19-28)10-8-6-7-9-17-53-37(48)41-33/h13-14,18-20,25,30-32,34H,8-12,15-17,21-24H2,1-7H3,(H,43,50)(H,44,47)(H,45,49);9,12-13,19-21,28,30-31,33H,1,10-11,14-18,22-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48);13-14,18-20,28,30-31,33H,9-12,15-17,21-24H2,1-8H3,(H,42,49)(H,43,46)(H,44,48);9,13-14,18-20,28,30-31,33H,1,10-12,15-17,21-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48);10-11,17-19,27-29,31-32H,8-9,12-16,20-22H2,1-7H3,(H,43,50)(H,44,47)(H,45,49);13-14,18-20,24,29-31,33H,6-12,15-17,21-23H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t31-,32-,34+,41-,42+;3*28-,31+,33-,40+,41-;28-,29-,31+,39-,40+;30-,31-,33+,39-,40+/m011100/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide has a molecular weight of 4711.90 g/mol, XLogP of 29.24, 48 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is sourced from PubChem (CID 158063954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).