(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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

C237H341Cl2F3N38O42S2 — CID 159414306

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)c1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccc(N(C)C)cc1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C)C(=O)c1ccccc1.Cc1csc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)C(C)C)n1
InChIInChI=1S/C36H50N6O6S.C36H51N5O6.C36H53N5O6.C35H52N6O6.C32H48F3N5O6.C31H41Cl2N5O6.C31H46N6O6S/c1-8-10-16-23(27(43)31(46)37-17-9-2)39-30(45)26-24-22(36(24,6)7)20-42(26)33(47)29(35(3,4)5)41-34(48)40-25(21-14-12-11-13-15-21)28(44)32-38-18-19-49-32;1-35(2,3)30(40-34(47)39-26(21-12-8-6-9-13-21)28(42)22-14-10-7-11-15-22)33(46)41-19-23-25(36(23,4)5)27(41)32(45)38-24(18-20-16-17-20)29(43)31(37)44;1-8-10-16-24(29(43)32(45)37-19-9-2)38-31(44)27-25-23(36(25,6)7)20-41(27)33(46)30(35(3,4)5)40-34(47)39-26(28(42)22-17-18-22)21-14-12-11-13-15-21;1-18(2)25(27(42)20-12-14-21(15-13-20)40(8)9)38-33(47)39-29(34(3,4)5)32(46)41-17-22-24(35(22,6)7)26(41)31(45)37-23(16-19-10-11-19)28(43)30(36)44;1-30(2,3)25(39-29(46)38-21(23(41)17-11-12-17)16-9-7-6-8-10-16)28(45)40-15-18-20(31(18,4)5)22(40)27(44)37-19(24(42)26(36)43)13-14-32(33,34)35;1-15(2)21(23(39)17-9-7-6-8-10-17)36-29(44)37-25(30(3,4)5)28(43)38-14-18-20(31(18,32)33)22(38)27(42)35-19(13-16-11-12-16)24(40)26(34)41;1-14(2)20(23(39)27-33-15(3)13-44-27)35-29(43)36-24(30(4,5)6)28(42)37-12-17-19(31(17,7)8)21(37)26(41)34-18(11-16-9-10-16)22(38)25(32)40/h1,9,18-19,21-26,29H,2,10-17,20H2,3-7H3,(H,37,46)(H,39,45)(H2,40,41,48);7,10-11,14-15,20-21,23-27,30H,6,8-9,12-13,16-19H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47);1,9,21-27,30H,2,10-20H2,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47);12-15,18-19,22-26,29H,10-11,16-17H2,1-9H3,(H2,36,44)(H,37,45)(H2,38,39,47);16-22,25H,6-15H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46);6-10,15-16,18-22,25H,11-14H2,1-5H3,(H2,34,41)(H,35,42)(H2,36,37,44);13-14,16-21,24H,9-12H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t22-,23?,24-,25-,26-,29+;2*23-,24?,25-,26-,27-,30+;22-,23?,24-,25-,26-,29+;2*18-,19?,20-,21-,22-,25+;17-,18?,19-,20-,21-,24+/m0000000/s1
InChIKeyLOYVOAMLDTYOGA-CKFYJWLHSA-N
MW4586.59 g/mol
LogP19.74
Rot. Bonds89

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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 (PubChem CID 159414306) has the molecular formula C237H341Cl2F3N38O42S2 and a molecular weight of 4586.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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.

Molecular Properties

Compound Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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
PubChem CID159414306
Molecular FormulaC237H341Cl2F3N38O42S2
Molecular Weight4586.59 g/mol
Exact Mass4582.45
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)c1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccc(N(C)C)cc1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C)C(=O)c1ccccc1.Cc1csc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)C(C)C)n1
InChIInChI=1S/C36H50N6O6S.C36H51N5O6.C36H53N5O6.C35H52N6O6.C32H48F3N5O6.C31H41Cl2N5O6.C31H46N6O6S/c1-8-10-16-23(27(43)31(46)37-17-9-2)39-30(45)26-24-22(36(24,6)7)20-42(26)33(47)29(35(3,4)5)41-34(48)40-25(21-14-12-11-13-15-21)28(44)32-38-18-19-49-32;1-35(2,3)30(40-34(47)39-26(21-12-8-6-9-13-21)28(42)22-14-10-7-11-15-22)33(46)41-19-23-25(36(23,4)5)27(41)32(45)38-24(18-20-16-17-20)29(43)31(37)44;1-8-10-16-24(29(43)32(45)37-19-9-2)38-31(44)27-25-23(36(25,6)7)20-41(27)33(46)30(35(3,4)5)40-34(47)39-26(28(42)22-17-18-22)21-14-12-11-13-15-21;1-18(2)25(27(42)20-12-14-21(15-13-20)40(8)9)38-33(47)39-29(34(3,4)5)32(46)41-17-22-24(35(22,6)7)26(41)31(45)37-23(16-19-10-11-19)28(43)30(36)44;1-30(2,3)25(39-29(46)38-21(23(41)17-11-12-17)16-9-7-6-8-10-16)28(45)40-15-18-20(31(18,4)5)22(40)27(44)37-19(24(42)26(36)43)13-14-32(33,34)35;1-15(2)21(23(39)17-9-7-6-8-10-17)36-29(44)37-25(30(3,4)5)28(43)38-14-18-20(31(18,32)33)22(38)27(42)35-19(13-16-11-12-16)24(40)26(34)41;1-14(2)20(23(39)27-33-15(3)13-44-27)35-29(43)36-24(30(4,5)6)28(42)37-12-17-19(31(17,7)8)21(37)26(41)34-18(11-16-9-10-16)22(38)25(32)40/h1,9,18-19,21-26,29H,2,10-17,20H2,3-7H3,(H,37,46)(H,39,45)(H2,40,41,48);7,10-11,14-15,20-21,23-27,30H,6,8-9,12-13,16-19H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47);1,9,21-27,30H,2,10-20H2,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47);12-15,18-19,22-26,29H,10-11,16-17H2,1-9H3,(H2,36,44)(H,37,45)(H2,38,39,47);16-22,25H,6-15H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46);6-10,15-16,18-22,25H,11-14H2,1-5H3,(H2,34,41)(H,35,42)(H2,36,37,44);13-14,16-21,24H,9-12H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t22-,23?,24-,25-,26-,29+;2*23-,24?,25-,26-,27-,30+;22-,23?,24-,25-,26-,29+;2*18-,19?,20-,21-,22-,25+;17-,18?,19-,20-,21-,24+/m0000000/s1
InChIKeyLOYVOAMLDTYOGA-CKFYJWLHSA-N
XLogP19.74
TPSA1175.43 Ų
H-Bond Donors28
H-Bond Acceptors47
Rotatable Bonds89
Heavy Atoms324
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004586.59
LogP ≤ 519.74
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1047

Analyze (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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?
The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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 159414306) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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.
What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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?
The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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 is C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)c1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccc(N(C)C)cc1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C)C(=O)c1ccccc1.Cc1csc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)C(C)C)n1.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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?
The InChIKey is LOYVOAMLDTYOGA-CKFYJWLHSA-N. The full InChI is InChI=1S/C36H50N6O6S.C36H51N5O6.C36H53N5O6.C35H52N6O6.C32H48F3N5O6.C31H41Cl2N5O6.C31H46N6O6S/c1-8-10-16-23(27(43)31(46)37-17-9-2)39-30(45)26-24-22(36(24,6)7)20-42(26)33(47)29(35(3,4)5)41-34(48)40-25(21-14-12-11-13-15-21)28(44)32-38-18-19-49-32;1-35(2,3)30(40-34(47)39-26(21-12-8-6-9-13-21)28(42)22-14-10-7-11-15-22)33(46)41-19-23-25(36(23,4)5)27(41)32(45)38-24(18-20-16-17-20)29(43)31(37)44;1-8-10-16-24(29(43)32(45)37-19-9-2)38-31(44)27-25-23(36(25,6)7)20-41(27)33(46)30(35(3,4)5)40-34(47)39-26(28(42)22-17-18-22)21-14-12-11-13-15-21;1-18(2)25(27(42)20-12-14-21(15-13-20)40(8)9)38-33(47)39-29(34(3,4)5)32(46)41-17-22-24(35(22,6)7)26(41)31(45)37-23(16-19-10-11-19)28(43)30(36)44;1-30(2,3)25(39-29(46)38-21(23(41)17-11-12-17)16-9-7-6-8-10-16)28(45)40-15-18-20(31(18,4)5)22(40)27(44)37-19(24(42)26(36)43)13-14-32(33,34)35;1-15(2)21(23(39)17-9-7-6-8-10-17)36-29(44)37-25(30(3,4)5)28(43)38-14-18-20(31(18,32)33)22(38)27(42)35-19(13-16-11-12-16)24(40)26(34)41;1-14(2)20(23(39)27-33-15(3)13-44-27)35-29(43)36-24(30(4,5)6)28(42)37-12-17-19(31(17,7)8)21(37)26(41)34-18(11-16-9-10-16)22(38)25(32)40/h1,9,18-19,21-26,29H,2,10-17,20H2,3-7H3,(H,37,46)(H,39,45)(H2,40,41,48);7,10-11,14-15,20-21,23-27,30H,6,8-9,12-13,16-19H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47);1,9,21-27,30H,2,10-20H2,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47);12-15,18-19,22-26,29H,10-11,16-17H2,1-9H3,(H2,36,44)(H,37,45)(H2,38,39,47);16-22,25H,6-15H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46);6-10,15-16,18-22,25H,11-14H2,1-5H3,(H2,34,41)(H,35,42)(H2,36,37,44);13-14,16-21,24H,9-12H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t22-,23?,24-,25-,26-,29+;2*23-,24?,25-,26-,27-,30+;22-,23?,24-,25-,26-,29+;2*18-,19?,20-,21-,22-,25+;17-,18?,19-,20-,21-,24+/m0000000/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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?
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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 has a molecular weight of 4586.59 g/mol, XLogP of 19.74, 89 rotatable bonds, 28 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-(1,3-thiazol-2-yl)ethyl]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 is sourced from PubChem (CID 159414306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).