(3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C234H368F2N30O43S6 — CID 158537768

IUPAC(3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1)C2(C)C)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NCC=C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2c1ccccc1.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1)C2(C)C.C=CCNC(=O)C(=O)[C@H](CCCC(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C.CCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1
InChIInChI=1S/C40H65N5O7S.C40H59N5O7S.C39H63F2N5O7S.C39H61N5O8S.C38H61N5O7S.C38H59N5O7S/c1-7-37(2,3)53(51,52)24-40(20-12-9-13-21-40)44-36(50)43-32(39(6)18-10-8-11-19-39)35(49)45-23-27-29(38(27,4)5)30(45)33(47)42-28(22-25-14-15-25)31(46)34(48)41-26-16-17-26;1-8-21-41-35(48)32(46)28(22-25-17-18-25)42-34(47)31-30-27(29(30)26-15-11-9-12-16-26)23-45(31)36(49)33(38(2,3)4)43-37(50)44-40(19-13-10-14-20-40)24-53(51,52)39(5,6)7;1-8-22-42-33(49)30(47)26(16-15-17-27(40)41)43-32(48)29-28-25(37(28,5)6)23-46(29)34(50)31(38(7)18-11-9-12-19-38)44-35(51)45-39(20-13-10-14-21-39)24-54(52,53)36(2,3)4;1-8-10-19-28(32(45)34(47)40-22-9-2)41-33(46)31-27-23-38(6,7)52-29(27)24-44(31)35(48)30(26-17-13-11-14-18-26)42-36(49)43-39(20-15-12-16-21-39)25-53(50,51)37(3,4)5;1-8-20-39-32(46)29(44)26(21-24-14-15-24)40-31(45)28-27-25(36(27,5)6)22-43(28)33(47)30(37(7)16-12-13-17-37)41-34(48)42-38(18-10-9-11-19-38)23-51(49,50)35(2,3)4;1-9-11-17-26(29(44)32(46)39-22-10-2)40-31(45)28-27-25(36(27,6)7)23-43(28)33(47)30(37(8)18-15-16-19-37)41-34(48)42-38(20-13-12-14-21-38)24-51(49,50)35(3,4)5/h25-30,32H,7-24H2,1-6H3,(H,41,48)(H,42,47)(H2,43,44,50);8-9,11-12,15-16,25,27-31,33H,1,10,13-14,17-24H2,2-7H3,(H,41,48)(H,42,47)(H2,43,44,50);8,25-29,31H,1,9-24H2,2-7H3,(H,42,49)(H,43,48)(H2,44,45,51);1,9,26-31H,2,10-25H2,3-7H3,(H,40,47)(H,41,46)(H2,42,43,49);8,24-28,30H,1,9-23H2,2-7H3,(H,39,46)(H,40,45)(H2,41,42,48);1,10,25-28,30H,2,11-24H2,3-8H3,(H,39,46)(H,40,45)(H2,41,42,48)/t27?,28?,29-,30-,32+;27?,28?,29?,30-,31+,33-;25?,26-,28-,29-,31+;27-,28?,29?,30-,31-;2*25?,26?,27-,28-,30+/m010000/s1
InChIKeyHODPIEWSUYOHCV-QAVZEAEWSA-N
MW4520.08 g/mol
LogP23.88
Rot. Bonds87

About (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158537768) has the molecular formula C234H368F2N30O43S6 and a molecular weight of 4520.08 g/mol. Its IUPAC name is (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID158537768
Molecular FormulaC234H368F2N30O43S6
Molecular Weight4520.08 g/mol
Exact Mass4516.58
IUPAC Name(3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1)C2(C)C)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NCC=C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2c1ccccc1.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1)C2(C)C.C=CCNC(=O)C(=O)[C@H](CCCC(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C.CCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1
InChIInChI=1S/C40H65N5O7S.C40H59N5O7S.C39H63F2N5O7S.C39H61N5O8S.C38H61N5O7S.C38H59N5O7S/c1-7-37(2,3)53(51,52)24-40(20-12-9-13-21-40)44-36(50)43-32(39(6)18-10-8-11-19-39)35(49)45-23-27-29(38(27,4)5)30(45)33(47)42-28(22-25-14-15-25)31(46)34(48)41-26-16-17-26;1-8-21-41-35(48)32(46)28(22-25-17-18-25)42-34(47)31-30-27(29(30)26-15-11-9-12-16-26)23-45(31)36(49)33(38(2,3)4)43-37(50)44-40(19-13-10-14-20-40)24-53(51,52)39(5,6)7;1-8-22-42-33(49)30(47)26(16-15-17-27(40)41)43-32(48)29-28-25(37(28,5)6)23-46(29)34(50)31(38(7)18-11-9-12-19-38)44-35(51)45-39(20-13-10-14-21-39)24-54(52,53)36(2,3)4;1-8-10-19-28(32(45)34(47)40-22-9-2)41-33(46)31-27-23-38(6,7)52-29(27)24-44(31)35(48)30(26-17-13-11-14-18-26)42-36(49)43-39(20-15-12-16-21-39)25-53(50,51)37(3,4)5;1-8-20-39-32(46)29(44)26(21-24-14-15-24)40-31(45)28-27-25(36(27,5)6)22-43(28)33(47)30(37(7)16-12-13-17-37)41-34(48)42-38(18-10-9-11-19-38)23-51(49,50)35(2,3)4;1-9-11-17-26(29(44)32(46)39-22-10-2)40-31(45)28-27-25(36(27,6)7)23-43(28)33(47)30(37(8)18-15-16-19-37)41-34(48)42-38(20-13-12-14-21-38)24-51(49,50)35(3,4)5/h25-30,32H,7-24H2,1-6H3,(H,41,48)(H,42,47)(H2,43,44,50);8-9,11-12,15-16,25,27-31,33H,1,10,13-14,17-24H2,2-7H3,(H,41,48)(H,42,47)(H2,43,44,50);8,25-29,31H,1,9-24H2,2-7H3,(H,42,49)(H,43,48)(H2,44,45,51);1,9,26-31H,2,10-25H2,3-7H3,(H,40,47)(H,41,46)(H2,42,43,49);8,24-28,30H,1,9-23H2,2-7H3,(H,39,46)(H,40,45)(H2,41,42,48);1,10,25-28,30H,2,11-24H2,3-8H3,(H,39,46)(H,40,45)(H2,41,42,48)/t27?,28?,29-,30-,32+;27?,28?,29?,30-,31+,33-;25?,26-,28-,29-,31+;27-,28?,29?,30-,31-;2*25?,26?,27-,28-,30+/m010000/s1
InChIKeyHODPIEWSUYOHCV-QAVZEAEWSA-N
XLogP23.88
TPSA1034.33 Ų
H-Bond Donors24
H-Bond Acceptors43
Rotatable Bonds87
Heavy Atoms315
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004520.08
LogP ≤ 523.88
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1043

Analyze (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-(cyclopropylmethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 160738138
(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-ynylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-ynylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 161248274
(1S,2S,5R,6S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-[(2-methylcyclopropyl)amino]-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-(cyclopropylmethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 161044000
tert-butyl 3-[[3-[[(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]propanoate;tert-butyl 3-[[4-cyclopropyl-3-[[(2S,5S)-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate;(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4-(but-3-ynylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,5S)-N-[4-(but-3-ynylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159545935
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58815116
3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143358453
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11686266
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766398
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 160968209
(2S)-3-[(2S)-2-[[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11764397
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766537
(1R,2S,5S)-3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 66798836

Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158537768) is (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1)C2(C)C)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NCC=C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2c1ccccc1.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1)C2(C)C.C=CCNC(=O)C(=O)[C@H](CCCC(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C.CCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1.
What is the InChIKey of (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HODPIEWSUYOHCV-QAVZEAEWSA-N. The full InChI is InChI=1S/C40H65N5O7S.C40H59N5O7S.C39H63F2N5O7S.C39H61N5O8S.C38H61N5O7S.C38H59N5O7S/c1-7-37(2,3)53(51,52)24-40(20-12-9-13-21-40)44-36(50)43-32(39(6)18-10-8-11-19-39)35(49)45-23-27-29(38(27,4)5)30(45)33(47)42-28(22-25-14-15-25)31(46)34(48)41-26-16-17-26;1-8-21-41-35(48)32(46)28(22-25-17-18-25)42-34(47)31-30-27(29(30)26-15-11-9-12-16-26)23-45(31)36(49)33(38(2,3)4)43-37(50)44-40(19-13-10-14-20-40)24-53(51,52)39(5,6)7;1-8-22-42-33(49)30(47)26(16-15-17-27(40)41)43-32(48)29-28-25(37(28,5)6)23-46(29)34(50)31(38(7)18-11-9-12-19-38)44-35(51)45-39(20-13-10-14-21-39)24-54(52,53)36(2,3)4;1-8-10-19-28(32(45)34(47)40-22-9-2)41-33(46)31-27-23-38(6,7)52-29(27)24-44(31)35(48)30(26-17-13-11-14-18-26)42-36(49)43-39(20-15-12-16-21-39)25-53(50,51)37(3,4)5;1-8-20-39-32(46)29(44)26(21-24-14-15-24)40-31(45)28-27-25(36(27,5)6)22-43(28)33(47)30(37(7)16-12-13-17-37)41-34(48)42-38(18-10-9-11-19-38)23-51(49,50)35(2,3)4;1-9-11-17-26(29(44)32(46)39-22-10-2)40-31(45)28-27-25(36(27,6)7)23-43(28)33(47)30(37(8)18-15-16-19-37)41-34(48)42-38(20-13-12-14-21-38)24-51(49,50)35(3,4)5/h25-30,32H,7-24H2,1-6H3,(H,41,48)(H,42,47)(H2,43,44,50);8-9,11-12,15-16,25,27-31,33H,1,10,13-14,17-24H2,2-7H3,(H,41,48)(H,42,47)(H2,43,44,50);8,25-29,31H,1,9-24H2,2-7H3,(H,42,49)(H,43,48)(H2,44,45,51);1,9,26-31H,2,10-25H2,3-7H3,(H,40,47)(H,41,46)(H2,42,43,49);8,24-28,30H,1,9-23H2,2-7H3,(H,39,46)(H,40,45)(H2,41,42,48);1,10,25-28,30H,2,11-24H2,3-8H3,(H,39,46)(H,40,45)(H2,41,42,48)/t27?,28?,29-,30-,32+;27?,28?,29?,30-,31+,33-;25?,26-,28-,29-,31+;27-,28?,29?,30-,31-;2*25?,26?,27-,28-,30+/m010000/s1.
What are the key properties of (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 4520.08 g/mol, XLogP of 23.88, 87 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide;(1S,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-7,7-difluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).