[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C220H328N36O48 — CID 159391071

IUPAC[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C41H62N6O8.C37H54N6O8.C37H56N6O8.C36H54N6O8.C35H52N6O8.C34H50N6O8/c1-10-17-28(33(49)36(51)42-22-29(48)44-31(37(52)46(8)9)26-18-13-11-14-19-26)43-35(50)32-30-27(40(30,5)6)23-47(32)38(53)34(41(7)20-15-12-16-21-41)45-39(54)55-25(4)24(2)3;1-6-13-27(32(45)34(47)38-19-28(44)40-29(35(48)42(4)5)23-14-9-7-10-15-23)39-33(46)31-26-18-25(26)20-43(31)36(49)30(24-16-11-8-12-17-24)41-37(50)51-21-22(2)3;1-20(2)17-24(29(45)32(47)38-18-25(44)40-27(33(48)42(10)11)22-15-13-12-14-16-22)39-31(46)28-26-23(37(26,8)9)19-43(28)34(49)30(36(5,6)7)41-35(50)51-21(3)4;1-11-15-23(28(44)31(46)37-18-24(43)39-26(32(47)41(9)10)21-16-13-12-14-17-21)38-30(45)27-25-22(36(25,7)8)19-42(27)33(48)29(35(4,5)6)40-34(49)50-20(2)3;1-9-13-24(28(43)31(45)36-17-25(42)38-26(32(46)40(7)8)21-14-11-10-12-15-21)37-30(44)27-23-16-22(23)18-41(27)33(47)29(35(4,5)6)39-34(48)49-19-20(2)3;1-9-13-23(27(42)30(44)35-17-24(41)37-25(31(45)39(7)8)20-14-11-10-12-15-20)36-29(43)26-22-16-21(22)18-40(26)32(46)28(34(4,5)6)38-33(47)48-19(2)3/h11,13-14,18-19,24-25,27-28,30-32,34H,10,12,15-17,20-23H2,1-9H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54);7,9-10,14-15,22,24-27,29-31H,6,8,11-13,16-21H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-16,20-21,23-24,26-28,30H,17-19H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-14,16-17,20,22-23,25-27,29H,11,15,18-19H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);10-12,14-15,20,22-24,26-27,29H,9,13,16-19H2,1-8H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48);10-12,14-15,19,21-23,25-26,28H,9,13,16-18H2,1-8H3,(H,35,44)(H,36,43)(H,37,41)(H,38,47)/t25-,27+,28+,30+,31+,32+,34-;25-,26-,27-,29?,30-,31-;23-,24-,26?,27-,28-,30+;22-,23-,25?,26-,27-,29+;22-,23-,24-,26-,27-,29+;21-,22-,23-,25-,26-,28+/m100000/s1
InChIKeyLMCUVKGCBPTROJ-SBLBYGIQSA-N
MW4245.25 g/mol
LogP12.54
Rot. Bonds89

About [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 159391071) has the molecular formula C220H328N36O48 and a molecular weight of 4245.25 g/mol. Its IUPAC name is [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID159391071
Molecular FormulaC220H328N36O48
Molecular Weight4245.25 g/mol
Exact Mass4242.43
IUPAC Name[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C41H62N6O8.C37H54N6O8.C37H56N6O8.C36H54N6O8.C35H52N6O8.C34H50N6O8/c1-10-17-28(33(49)36(51)42-22-29(48)44-31(37(52)46(8)9)26-18-13-11-14-19-26)43-35(50)32-30-27(40(30,5)6)23-47(32)38(53)34(41(7)20-15-12-16-21-41)45-39(54)55-25(4)24(2)3;1-6-13-27(32(45)34(47)38-19-28(44)40-29(35(48)42(4)5)23-14-9-7-10-15-23)39-33(46)31-26-18-25(26)20-43(31)36(49)30(24-16-11-8-12-17-24)41-37(50)51-21-22(2)3;1-20(2)17-24(29(45)32(47)38-18-25(44)40-27(33(48)42(10)11)22-15-13-12-14-16-22)39-31(46)28-26-23(37(26,8)9)19-43(28)34(49)30(36(5,6)7)41-35(50)51-21(3)4;1-11-15-23(28(44)31(46)37-18-24(43)39-26(32(47)41(9)10)21-16-13-12-14-17-21)38-30(45)27-25-22(36(25,7)8)19-42(27)33(48)29(35(4,5)6)40-34(49)50-20(2)3;1-9-13-24(28(43)31(45)36-17-25(42)38-26(32(46)40(7)8)21-14-11-10-12-15-21)37-30(44)27-23-16-22(23)18-41(27)33(47)29(35(4,5)6)39-34(48)49-19-20(2)3;1-9-13-23(27(42)30(44)35-17-24(41)37-25(31(45)39(7)8)20-14-11-10-12-15-20)36-29(43)26-22-16-21(22)18-40(26)32(46)28(34(4,5)6)38-33(47)48-19(2)3/h11,13-14,18-19,24-25,27-28,30-32,34H,10,12,15-17,20-23H2,1-9H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54);7,9-10,14-15,22,24-27,29-31H,6,8,11-13,16-21H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-16,20-21,23-24,26-28,30H,17-19H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-14,16-17,20,22-23,25-27,29H,11,15,18-19H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);10-12,14-15,20,22-24,26-27,29H,9,13,16-19H2,1-8H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48);10-12,14-15,19,21-23,25-26,28H,9,13,16-18H2,1-8H3,(H,35,44)(H,36,43)(H,37,41)(H,38,47)/t25-,27+,28+,30+,31+,32+,34-;25-,26-,27-,29?,30-,31-;23-,24-,26?,27-,28-,30+;22-,23-,25?,26-,27-,29+;22-,23-,24-,26-,27-,29+;21-,22-,23-,25-,26-,28+/m100000/s1
InChIKeyLMCUVKGCBPTROJ-SBLBYGIQSA-N
XLogP12.54
TPSA1099.92 Ų
H-Bond Donors24
H-Bond Acceptors48
Rotatable Bonds89
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004245.25
LogP ≤ 512.54
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1048

Analyze [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 162038325
3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
CID 21016028
3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58604796
ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;[(2R)-3-methylbutan-2-yl] N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 159400420
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-hydroxycyclohexyl)-2-oxoethyl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 158623662
2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11998408
3-methylbutan-2-yl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605632
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115547
2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016746
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 162109451
tert-butyl N-[(2S)-1-[(1R,2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-1-oxo-3-phenylbutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1R,2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 161165325
propan-2-yl N-[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605296

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 159391071) is [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.
What is the InChIKey of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LMCUVKGCBPTROJ-SBLBYGIQSA-N. The full InChI is InChI=1S/C41H62N6O8.C37H54N6O8.C37H56N6O8.C36H54N6O8.C35H52N6O8.C34H50N6O8/c1-10-17-28(33(49)36(51)42-22-29(48)44-31(37(52)46(8)9)26-18-13-11-14-19-26)43-35(50)32-30-27(40(30,5)6)23-47(32)38(53)34(41(7)20-15-12-16-21-41)45-39(54)55-25(4)24(2)3;1-6-13-27(32(45)34(47)38-19-28(44)40-29(35(48)42(4)5)23-14-9-7-10-15-23)39-33(46)31-26-18-25(26)20-43(31)36(49)30(24-16-11-8-12-17-24)41-37(50)51-21-22(2)3;1-20(2)17-24(29(45)32(47)38-18-25(44)40-27(33(48)42(10)11)22-15-13-12-14-16-22)39-31(46)28-26-23(37(26,8)9)19-43(28)34(49)30(36(5,6)7)41-35(50)51-21(3)4;1-11-15-23(28(44)31(46)37-18-24(43)39-26(32(47)41(9)10)21-16-13-12-14-17-21)38-30(45)27-25-22(36(25,7)8)19-42(27)33(48)29(35(4,5)6)40-34(49)50-20(2)3;1-9-13-24(28(43)31(45)36-17-25(42)38-26(32(46)40(7)8)21-14-11-10-12-15-21)37-30(44)27-23-16-22(23)18-41(27)33(47)29(35(4,5)6)39-34(48)49-19-20(2)3;1-9-13-23(27(42)30(44)35-17-24(41)37-25(31(45)39(7)8)20-14-11-10-12-15-20)36-29(43)26-22-16-21(22)18-40(26)32(46)28(34(4,5)6)38-33(47)48-19(2)3/h11,13-14,18-19,24-25,27-28,30-32,34H,10,12,15-17,20-23H2,1-9H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54);7,9-10,14-15,22,24-27,29-31H,6,8,11-13,16-21H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-16,20-21,23-24,26-28,30H,17-19H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-14,16-17,20,22-23,25-27,29H,11,15,18-19H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);10-12,14-15,20,22-24,26-27,29H,9,13,16-19H2,1-8H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48);10-12,14-15,19,21-23,25-26,28H,9,13,16-18H2,1-8H3,(H,35,44)(H,36,43)(H,37,41)(H,38,47)/t25-,27+,28+,30+,31+,32+,34-;25-,26-,27-,29?,30-,31-;23-,24-,26?,27-,28-,30+;22-,23-,25?,26-,27-,29+;22-,23-,24-,26-,27-,29+;21-,22-,23-,25-,26-,28+/m100000/s1.
What are the key properties of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4245.25 g/mol, XLogP of 12.54, 89 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S,5S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159391071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).