(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C196H341N39O42S6 — CID 159042246

IUPAC(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC.CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC
InChIInChI=1S/C35H59N7O7S.C34H59N7O7S.C32H57N7O7S.2C32H56N6O7S.C31H54N6O7S/c1-11-15-36-30(45)27(43)23(18-21-13-14-21)37-29(44)26-25-22(35(25,8)9)19-42(26)31(46)28(34(5,6)7)39-32(47)38-24(33(2,3)4)20-41-17-12-16-40(10)50(41,48)49;1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48;1-12-14-20(24(40)27(42)33-10)34-26(41)23-22-19(32(22,8)9)17-39(23)28(43)25(31(5,6)7)36-29(44)35-21(30(2,3)4)18-38-16-13-15-37(11)47(38,45)46;1-11-12-14-20(24(39)27(41)33-10)34-26(40)23-22-19(32(22,8)9)17-38(23)28(42)25(31(5,6)7)36-29(43)35-21(30(2,3)4)18-37-15-13-16-46(37,44)45;1-11-14-20(24(39)27(41)33-12-2)34-26(40)23-22-19(32(22,9)10)17-38(23)28(42)25(31(6,7)8)36-29(43)35-21(30(3,4)5)18-37-15-13-16-46(37,44)45;1-11-13-19(23(38)26(40)32-10)33-25(39)22-21-18(31(21,8)9)16-37(22)27(41)24(30(5,6)7)35-28(42)34-20(29(2,3)4)17-36-14-12-15-45(36,43)44/h11,21-26,28H,1,12-20H2,2-10H3,(H,36,45)(H,37,44)(H2,38,39,47);13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46);19-23,25H,12-18H2,1-11H3,(H,33,42)(H,34,41)(H2,35,36,44);2*19-23,25H,11-18H2,1-10H3,(H,33,41)(H,34,40)(H2,35,36,43);18-22,24H,11-17H2,1-10H3,(H,32,40)(H,33,39)(H2,34,35,42)/t22-,23?,24+,25-,26-,28+;21-,22?,23+,24-,25-,27+;3*19-,20?,21+,22-,23-,25+;18-,19?,20+,21-,22-,24+/m000000/s1
InChIKeyJWFCGFFPWAOYIJ-VQKYBXMKSA-N
MW4108.52 g/mol
LogP8.83
Rot. Bonds72

About (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 159042246) has the molecular formula C196H341N39O42S6 and a molecular weight of 4108.52 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID159042246
Molecular FormulaC196H341N39O42S6
Molecular Weight4108.52 g/mol
Exact Mass4105.41
IUPAC Name(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC.CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC
InChIInChI=1S/C35H59N7O7S.C34H59N7O7S.C32H57N7O7S.2C32H56N6O7S.C31H54N6O7S/c1-11-15-36-30(45)27(43)23(18-21-13-14-21)37-29(44)26-25-22(35(25,8)9)19-42(26)31(46)28(34(5,6)7)39-32(47)38-24(33(2,3)4)20-41-17-12-16-40(10)50(41,48)49;1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48;1-12-14-20(24(40)27(42)33-10)34-26(41)23-22-19(32(22,8)9)17-39(23)28(43)25(31(5,6)7)36-29(44)35-21(30(2,3)4)18-38-16-13-15-37(11)47(38,45)46;1-11-12-14-20(24(39)27(41)33-10)34-26(40)23-22-19(32(22,8)9)17-38(23)28(42)25(31(5,6)7)36-29(43)35-21(30(2,3)4)18-37-15-13-16-46(37,44)45;1-11-14-20(24(39)27(41)33-12-2)34-26(40)23-22-19(32(22,9)10)17-38(23)28(42)25(31(6,7)8)36-29(43)35-21(30(3,4)5)18-37-15-13-16-46(37,44)45;1-11-13-19(23(38)26(40)32-10)33-25(39)22-21-18(31(21,8)9)16-37(22)27(41)24(30(5,6)7)35-28(42)34-20(29(2,3)4)17-36-14-12-15-45(36,43)44/h11,21-26,28H,1,12-20H2,2-10H3,(H,36,45)(H,37,44)(H2,38,39,47);13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46);19-23,25H,12-18H2,1-11H3,(H,33,42)(H,34,41)(H2,35,36,44);2*19-23,25H,11-18H2,1-10H3,(H,33,41)(H,34,40)(H2,35,36,43);18-22,24H,11-17H2,1-10H3,(H,32,40)(H,33,39)(H2,34,35,42)/t22-,23?,24+,25-,26-,28+;21-,22?,23+,24-,25-,27+;3*19-,20?,21+,22-,23-,25+;18-,19?,20+,21-,22-,24+/m000000/s1
InChIKeyJWFCGFFPWAOYIJ-VQKYBXMKSA-N
XLogP8.83
TPSA1054.26 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds72
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004108.52
LogP ≤ 58.83
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Analyze (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-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)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]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,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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
CID 160728071
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159907969
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58800017
(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58799997
(1R,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11513094
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162017464
(1R,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11686143
(1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159052476
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-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)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;benzyl 5-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]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,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 158183197
(1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]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 11534943
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58800046
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-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-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 161041766

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 159042246) is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC.CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.
What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JWFCGFFPWAOYIJ-VQKYBXMKSA-N. The full InChI is InChI=1S/C35H59N7O7S.C34H59N7O7S.C32H57N7O7S.2C32H56N6O7S.C31H54N6O7S/c1-11-15-36-30(45)27(43)23(18-21-13-14-21)37-29(44)26-25-22(35(25,8)9)19-42(26)31(46)28(34(5,6)7)39-32(47)38-24(33(2,3)4)20-41-17-12-16-40(10)50(41,48)49;1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48;1-12-14-20(24(40)27(42)33-10)34-26(41)23-22-19(32(22,8)9)17-39(23)28(43)25(31(5,6)7)36-29(44)35-21(30(2,3)4)18-38-16-13-15-37(11)47(38,45)46;1-11-12-14-20(24(39)27(41)33-10)34-26(40)23-22-19(32(22,8)9)17-38(23)28(42)25(31(5,6)7)36-29(43)35-21(30(2,3)4)18-37-15-13-16-46(37,44)45;1-11-14-20(24(39)27(41)33-12-2)34-26(40)23-22-19(32(22,9)10)17-38(23)28(42)25(31(6,7)8)36-29(43)35-21(30(3,4)5)18-37-15-13-16-46(37,44)45;1-11-13-19(23(38)26(40)32-10)33-25(39)22-21-18(31(21,8)9)16-37(22)27(41)24(30(5,6)7)35-28(42)34-20(29(2,3)4)17-36-14-12-15-45(36,43)44/h11,21-26,28H,1,12-20H2,2-10H3,(H,36,45)(H,37,44)(H2,38,39,47);13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46);19-23,25H,12-18H2,1-11H3,(H,33,42)(H,34,41)(H2,35,36,44);2*19-23,25H,11-18H2,1-10H3,(H,33,41)(H,34,40)(H2,35,36,43);18-22,24H,11-17H2,1-10H3,(H,32,40)(H,33,39)(H2,34,35,42)/t22-,23?,24+,25-,26-,28+;21-,22?,23+,24-,25-,27+;3*19-,20?,21+,22-,23-,25+;18-,19?,20+,21-,22-,24+/m000000/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 4108.52 g/mol, XLogP of 8.83, 72 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 159042246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).