(4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane

C151H211BrN16O32S4 — CID 159467349

IUPAC(4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane
SMILESC.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)OCCCCCC(=C)c1c(ccc3ccccc13)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1C#CCO2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccccc1CCCO2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCC(=C)c1cc(Br)cc(c1)CO2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H50N4O8S.C37H54N4O8S.C37H48N4O8S.C33H43BrN4O8S.4CH4/c1-3-28-23-40(28,38(47)43-53(49,50)30-18-19-30)42-36(45)32-22-29-24-44(32)37(46)35(27-14-7-4-8-15-27)41-39(48)51-21-11-5-6-12-25(2)34-31-16-10-9-13-26(31)17-20-33(34)52-29;2*1-5-27-23-37(27,34(44)40-50(46,47)29-18-19-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-20-12-8-6-7-9-14-25-15-10-11-16-26(25)17-13-21-48-28;1-4-6-9-27-30(40)38-18-25(46-19-21-13-22(15-24(34)14-21)20(3)8-7-12-45-32(42)35-27)16-28(38)29(39)36-33(17-23(33)5-2)31(41)37-47(43,44)26-10-11-26;;;;/h3,9-10,13,16-17,20,27-30,32,35H,1-2,4-8,11-12,14-15,18-19,21-24H2,(H,41,48)(H,42,45)(H,43,47);5,10-11,15-16,27-31H,1,6-9,12-14,17-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44);5,9-11,14-16,27-31H,1,6-8,12,18-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44);5,13-15,23,25-28H,2-4,6-12,16-19H2,1H3,(H,35,42)(H,36,39)(H,37,41);4*1H4/b;;14-9+;;;;;/t28-,29-,32+,35?,40-;2*27-,28-,30+,31-,37-;23-,25-,27+,28+,33-;;;;/m1111..../s1
InChIKeyLVIXYPJJCQCDDZ-NOPTZPGWSA-N
MW2970.60 g/mol
LogP18.70
Rot. Bonds28

About (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane

(4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane (PubChem CID 159467349) has the molecular formula C151H211BrN16O32S4 and a molecular weight of 2970.60 g/mol. Its IUPAC name is (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane.

Molecular Properties

Compound Name(4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane
PubChem CID159467349
Molecular FormulaC151H211BrN16O32S4
Molecular Weight2970.60 g/mol
Exact Mass2967.34
IUPAC Name(4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane
SMILESC.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)OCCCCCC(=C)c1c(ccc3ccccc13)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1C#CCO2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccccc1CCCO2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCC(=C)c1cc(Br)cc(c1)CO2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H50N4O8S.C37H54N4O8S.C37H48N4O8S.C33H43BrN4O8S.4CH4/c1-3-28-23-40(28,38(47)43-53(49,50)30-18-19-30)42-36(45)32-22-29-24-44(32)37(46)35(27-14-7-4-8-15-27)41-39(48)51-21-11-5-6-12-25(2)34-31-16-10-9-13-26(31)17-20-33(34)52-29;2*1-5-27-23-37(27,34(44)40-50(46,47)29-18-19-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-20-12-8-6-7-9-14-25-15-10-11-16-26(25)17-13-21-48-28;1-4-6-9-27-30(40)38-18-25(46-19-21-13-22(15-24(34)14-21)20(3)8-7-12-45-32(42)35-27)16-28(38)29(39)36-33(17-23(33)5-2)31(41)37-47(43,44)26-10-11-26;;;;/h3,9-10,13,16-17,20,27-30,32,35H,1-2,4-8,11-12,14-15,18-19,21-24H2,(H,41,48)(H,42,45)(H,43,47);5,10-11,15-16,27-31H,1,6-9,12-14,17-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44);5,9-11,14-16,27-31H,1,6-8,12,18-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44);5,13-15,23,25-28H,2-4,6-12,16-19H2,1H3,(H,35,42)(H,36,39)(H,37,41);4*1H4/b;;14-9+;;;;;/t28-,29-,32+,35?,40-;2*27-,28-,30+,31-,37-;23-,25-,27+,28+,33-;;;;/m1111..../s1
InChIKeyLVIXYPJJCQCDDZ-NOPTZPGWSA-N
XLogP18.70
TPSA640.84 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002970.60
LogP ≤ 518.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane with MolForge

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Related Compounds

(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide
CID 90717619
(1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide
CID 25142861
(4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 90967616
(5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide
CID 90909833
(1R,12E,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-21-propan-2-yl-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
CID 158382660
(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide
CID 68589786
(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide
CID 25143006
(1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide
CID 159199985
(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
CID 59287087
(4R,9S)-9-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 90775472
(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 70324056
(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
CID 68589701

Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane?
The IUPAC name of (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane (CID 159467349) is (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane.
What is the SMILES notation for (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane?
The canonical SMILES for (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane is C.C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)OCCCCCC(=C)c1c(ccc3ccccc13)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1C#CCO2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccccc1CCCO2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCC(=C)c1cc(Br)cc(c1)CO2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane?
The InChIKey is LVIXYPJJCQCDDZ-NOPTZPGWSA-N. The full InChI is InChI=1S/C40H50N4O8S.C37H54N4O8S.C37H48N4O8S.C33H43BrN4O8S.4CH4/c1-3-28-23-40(28,38(47)43-53(49,50)30-18-19-30)42-36(45)32-22-29-24-44(32)37(46)35(27-14-7-4-8-15-27)41-39(48)51-21-11-5-6-12-25(2)34-31-16-10-9-13-26(31)17-20-33(34)52-29;2*1-5-27-23-37(27,34(44)40-50(46,47)29-18-19-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-20-12-8-6-7-9-14-25-15-10-11-16-26(25)17-13-21-48-28;1-4-6-9-27-30(40)38-18-25(46-19-21-13-22(15-24(34)14-21)20(3)8-7-12-45-32(42)35-27)16-28(38)29(39)36-33(17-23(33)5-2)31(41)37-47(43,44)26-10-11-26;;;;/h3,9-10,13,16-17,20,27-30,32,35H,1-2,4-8,11-12,14-15,18-19,21-24H2,(H,41,48)(H,42,45)(H,43,47);5,10-11,15-16,27-31H,1,6-9,12-14,17-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44);5,9-11,14-16,27-31H,1,6-8,12,18-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44);5,13-15,23,25-28H,2-4,6-12,16-19H2,1H3,(H,35,42)(H,36,39)(H,37,41);4*1H4/b;;14-9+;;;;;/t28-,29-,32+,35?,40-;2*27-,28-,30+,31-,37-;23-,25-,27+,28+,33-;;;;/m1111..../s1.
What are the key properties of (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane?
(4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane has a molecular weight of 2970.60 g/mol, XLogP of 18.70, 28 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9S)-19-bromo-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methylidene-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[15.3.1.14,7]docosa-1(21),17,19-triene-6-carboxamide;(1R,12E,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide;(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide;(1R,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-methylidene-20,23-dioxo-2,19-dioxa-21,24-diazatetracyclo[22.2.1.03,12.06,11]heptacosa-3(12),4,6,8,10-pentaene-25-carboxamide;methane is sourced from PubChem (CID 159467349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).