(2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate

C300H383N31O59Si6 — CID 165045019

IUPAC(2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate
SMILESC=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4C)C(=O)N4CC[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CC[C@H]2C1C.C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4C)C(=O)N4CC[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CC[C@H]2C1C.C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1CC[C@H]1CO.C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1CC[C@H]1CO[Si](C)(C)C(C)(C)C.CC[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1N.CC[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-].COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC[C@H]1C=N3)N=C[C@@H]1CCN1C2=O.COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3CC[C@H]3C=N4)c1)N=C[C@@H]1CCN1C2=O.Cc1cc(C(=O)O)c([N+](=O)[O-])cc1C
InChIInChI=1S/2C47H58N4O10Si.C32H30N4O5.C29H32N4O5.2C23H34N2O4Si.C23H36N2O4Si.C22H32N2O5Si.C17H22N2O4.C14H18N2O3.C14H20N2O.C9H9NO4/c2*1-11-20-57-45(54)50-30(4)35-16-18-48(35)43(53)34-24-40(56-8)41(26-37(34)50)60-28-32-15-13-14-31(23-32)27-59-39-25-38-33(22-29(39)3)42(52)49-19-17-36(49)44(51(38)46(55)58-21-12-2)61-62(9,10)47(5,6)7;1-19-10-24-26(33-15-22-6-8-35(22)31(24)37)13-28(19)40-17-20-4-3-5-21(11-20)18-41-30-14-27-25(12-29(30)39-2)32(38)36-9-7-23(36)16-34-27;1-18-12-21-23(30-16-19-6-8-32(19)28(21)34)14-25(18)37-10-4-3-5-11-38-27-15-24-22(13-26(27)36-2)29(35)33-9-7-20(33)17-31-24;2*1-9-12-28-22(27)25-19-14-16(3)15(2)13-17(19)20(26)24-11-10-18(24)21(25)29-30(7,8)23(4,5)6;1-9-12-28-22(27)24-20-14-17(3)16(2)13-19(20)21(26)25-11-10-18(25)15-29-30(7,8)23(4,5)6;1-8-11-28-21(27)24-17-13-18(25)14(2)12-15(17)19(26)23-10-9-16(23)20(24)29-30(6,7)22(3,4)5;1-4-7-23-17(22)18-15-9-12(3)11(2)8-14(15)16(21)19-6-5-13(19)10-20;1-4-11-5-6-15(11)14(17)12-7-9(2)10(3)8-13(12)16(18)19;1-4-11-5-6-16(11)14(17)12-7-9(2)10(3)8-13(12)15;1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h2*11-15,22-26,30,35-36,44H,1-2,16-21,27-28H2,3-10H3;3-5,10-16,22-23H,6-9,17-18H2,1-2H3;12-17,19-20H,3-11H2,1-2H3;2*9,13-14,18,21H,1,10-12H2,2-8H3;9,13-14,18H,1,10-12,15H2,2-8H3,(H,24,27);8,12-13,16,20,25H,1,9-11H2,2-7H3;4,8-9,13,20H,1,5-7,10H2,2-3H3,(H,18,22);7-8,11H,4-6H2,1-3H3;7-8,11H,4-6,15H2,1-3H3;3-4H,1-2H3,(H,11,12)/t2*30?,35-,36-,44?;22-,23-;19-,20-;2*18-,21?;18-;16-,20?;13-;2*11-;/m00000000011./s1
InChIKeyOTGVDOAMRWTHCH-DEXDLTDISA-N
MW5536.04 g/mol
LogP55.94
Rot. Bonds73

About (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate

(2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate (PubChem CID 165045019) has the molecular formula C300H383N31O59Si6 and a molecular weight of 5536.04 g/mol. Its IUPAC name is (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate.

Molecular Properties

Compound Name(2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate
PubChem CID165045019
Molecular FormulaC300H383N31O59Si6
Molecular Weight5536.04 g/mol
Exact Mass5531.65
IUPAC Name(2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate
SMILESC=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4C)C(=O)N4CC[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CC[C@H]2C1C.C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4C)C(=O)N4CC[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CC[C@H]2C1C.C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1CC[C@H]1CO.C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1CC[C@H]1CO[Si](C)(C)C(C)(C)C.CC[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1N.CC[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-].COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC[C@H]1C=N3)N=C[C@@H]1CCN1C2=O.COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3CC[C@H]3C=N4)c1)N=C[C@@H]1CCN1C2=O.Cc1cc(C(=O)O)c([N+](=O)[O-])cc1C
InChIInChI=1S/2C47H58N4O10Si.C32H30N4O5.C29H32N4O5.2C23H34N2O4Si.C23H36N2O4Si.C22H32N2O5Si.C17H22N2O4.C14H18N2O3.C14H20N2O.C9H9NO4/c2*1-11-20-57-45(54)50-30(4)35-16-18-48(35)43(53)34-24-40(56-8)41(26-37(34)50)60-28-32-15-13-14-31(23-32)27-59-39-25-38-33(22-29(39)3)42(52)49-19-17-36(49)44(51(38)46(55)58-21-12-2)61-62(9,10)47(5,6)7;1-19-10-24-26(33-15-22-6-8-35(22)31(24)37)13-28(19)40-17-20-4-3-5-21(11-20)18-41-30-14-27-25(12-29(30)39-2)32(38)36-9-7-23(36)16-34-27;1-18-12-21-23(30-16-19-6-8-32(19)28(21)34)14-25(18)37-10-4-3-5-11-38-27-15-24-22(13-26(27)36-2)29(35)33-9-7-20(33)17-31-24;2*1-9-12-28-22(27)25-19-14-16(3)15(2)13-17(19)20(26)24-11-10-18(24)21(25)29-30(7,8)23(4,5)6;1-9-12-28-22(27)24-20-14-17(3)16(2)13-19(20)21(26)25-11-10-18(25)15-29-30(7,8)23(4,5)6;1-8-11-28-21(27)24-17-13-18(25)14(2)12-15(17)19(26)23-10-9-16(23)20(24)29-30(6,7)22(3,4)5;1-4-7-23-17(22)18-15-9-12(3)11(2)8-14(15)16(21)19-6-5-13(19)10-20;1-4-11-5-6-15(11)14(17)12-7-9(2)10(3)8-13(12)16(18)19;1-4-11-5-6-16(11)14(17)12-7-9(2)10(3)8-13(12)15;1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h2*11-15,22-26,30,35-36,44H,1-2,16-21,27-28H2,3-10H3;3-5,10-16,22-23H,6-9,17-18H2,1-2H3;12-17,19-20H,3-11H2,1-2H3;2*9,13-14,18,21H,1,10-12H2,2-8H3;9,13-14,18H,1,10-12,15H2,2-8H3,(H,24,27);8,12-13,16,20,25H,1,9-11H2,2-7H3;4,8-9,13,20H,1,5-7,10H2,2-3H3,(H,18,22);7-8,11H,4-6H2,1-3H3;7-8,11H,4-6,15H2,1-3H3;3-4H,1-2H3,(H,11,12)/t2*30?,35-,36-,44?;22-,23-;19-,20-;2*18-,21?;18-;16-,20?;13-;2*11-;/m00000000011./s1
InChIKeyOTGVDOAMRWTHCH-DEXDLTDISA-N
XLogP55.94
TPSA993.73 Ų
H-Bond Donors6
H-Bond Acceptors63
Rotatable Bonds73
Heavy Atoms396
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005536.04
LogP ≤ 555.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1063

Analyze (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate with MolForge

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Related Compounds

(6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;(6aR)-3-hydroxy-2-methylspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-11-one;(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde;(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;methyl (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carboxylate;prop-2-enyl (6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(5-bromopentoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 163733520
[2-amino-5-methoxy-4-tri(propan-2-yl)silyloxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylphenyl)-2,3-dihydropyrrol-1-yl]methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylphenyl)-2,3-dihydropyrrol-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone;prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-6-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methylphenyl)-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-6-methyl-8-(4-methylphenyl)-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 165073979
tert-butyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;tert-butyl N-[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[1-(ethyldisulfanyl)cyclobutyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;tert-butyl N-[5-[5-[5-[[1-(ethyldisulfanyl)cyclobutyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[1-(ethyldisulfanyl)cyclobutyl]methanol;[1-(ethyldisulfanyl)cyclobutyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[1-(ethyldisulfanyl)cyclobutyl]methyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane
CID 158240493
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158680444
(2-amino-5-methyl-4-phenylmethoxyphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;4-hydroxy-3-methylbenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(5-methyl-2-nitro-4-phenylmethoxyphenyl)methanone;5-methyl-2-nitro-4-phenylmethoxybenzaldehyde;5-methyl-2-nitro-4-phenylmethoxybenzoic acid;3-methyl-4-phenylmethoxybenzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-5-phenylmethoxyphenyl]carbamate
CID 159864507
(6aR)-3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one;(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;tert-butyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate;tert-butyl N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate;methane
CID 159310421
(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159216422
prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate
CID 165045024
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158697367
(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one
CID 165045026
[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 153431464
prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate?
The IUPAC name of (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate (CID 165045019) is (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate.
What is the SMILES notation for (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate?
The canonical SMILES for (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate is C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4C)C(=O)N4CC[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CC[C@H]2C1C.C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4C)C(=O)N4CC[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CC[C@H]2C1C.C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1CC[C@H]1CO.C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1CC[C@H]1CO[Si](C)(C)C(C)(C)C.CC[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1N.CC[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-].COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC[C@H]1C=N3)N=C[C@@H]1CCN1C2=O.COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3CC[C@H]3C=N4)c1)N=C[C@@H]1CCN1C2=O.Cc1cc(C(=O)O)c([N+](=O)[O-])cc1C.
What is the InChIKey of (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate?
The InChIKey is OTGVDOAMRWTHCH-DEXDLTDISA-N. The full InChI is InChI=1S/2C47H58N4O10Si.C32H30N4O5.C29H32N4O5.2C23H34N2O4Si.C23H36N2O4Si.C22H32N2O5Si.C17H22N2O4.C14H18N2O3.C14H20N2O.C9H9NO4/c2*1-11-20-57-45(54)50-30(4)35-16-18-48(35)43(53)34-24-40(56-8)41(26-37(34)50)60-28-32-15-13-14-31(23-32)27-59-39-25-38-33(22-29(39)3)42(52)49-19-17-36(49)44(51(38)46(55)58-21-12-2)61-62(9,10)47(5,6)7;1-19-10-24-26(33-15-22-6-8-35(22)31(24)37)13-28(19)40-17-20-4-3-5-21(11-20)18-41-30-14-27-25(12-29(30)39-2)32(38)36-9-7-23(36)16-34-27;1-18-12-21-23(30-16-19-6-8-32(19)28(21)34)14-25(18)37-10-4-3-5-11-38-27-15-24-22(13-26(27)36-2)29(35)33-9-7-20(33)17-31-24;2*1-9-12-28-22(27)25-19-14-16(3)15(2)13-17(19)20(26)24-11-10-18(24)21(25)29-30(7,8)23(4,5)6;1-9-12-28-22(27)24-20-14-17(3)16(2)13-19(20)21(26)25-11-10-18(25)15-29-30(7,8)23(4,5)6;1-8-11-28-21(27)24-17-13-18(25)14(2)12-15(17)19(26)23-10-9-16(23)20(24)29-30(6,7)22(3,4)5;1-4-7-23-17(22)18-15-9-12(3)11(2)8-14(15)16(21)19-6-5-13(19)10-20;1-4-11-5-6-15(11)14(17)12-7-9(2)10(3)8-13(12)16(18)19;1-4-11-5-6-16(11)14(17)12-7-9(2)10(3)8-13(12)15;1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h2*11-15,22-26,30,35-36,44H,1-2,16-21,27-28H2,3-10H3;3-5,10-16,22-23H,6-9,17-18H2,1-2H3;12-17,19-20H,3-11H2,1-2H3;2*9,13-14,18,21H,1,10-12H2,2-8H3;9,13-14,18H,1,10-12,15H2,2-8H3,(H,24,27);8,12-13,16,20,25H,1,9-11H2,2-7H3;4,8-9,13,20H,1,5-7,10H2,2-3H3,(H,18,22);7-8,11H,4-6H2,1-3H3;7-8,11H,4-6,15H2,1-3H3;3-4H,1-2H3,(H,11,12)/t2*30?,35-,36-,44?;22-,23-;19-,20-;2*18-,21?;18-;16-,20?;13-;2*11-;/m00000000011./s1.
What are the key properties of (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate?
(2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate has a molecular weight of 5536.04 g/mol, XLogP of 55.94, 73 rotatable bonds, 6 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethylphenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;4,5-dimethyl-2-nitrobenzoic acid;(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethylazetidin-1-yl]methanone;(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;(6S)-12-methoxy-11-[5-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxy]pentoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one;bis(prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate);prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate;bis(prop-2-enyl (6S)-11-[[3-[[(6S)-7-[tert-butyl(dimethyl)silyl]oxy-12-methyl-2-oxo-8-prop-2-enoxycarbonyl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-trien-11-yl]oxymethyl]phenyl]methoxy]-12-methoxy-7-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate);prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5-dimethylphenyl]carbamate is sourced from PubChem (CID 165045019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).