(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane

C329H427F3N36O58S7 — CID 159145564

IUPAC(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane
SMILESCCCOc1ccc2cc1-c1cc(c(C#N)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(C#N)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(CNC(=O)OC(C)(C)C)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(O)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(OS(=O)(=O)C(F)(F)F)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2cc(c(O)cc2CN)-c2cc1ccc2OCCN.S.S.S.S.S.S
InChIInChI=1S/C60H80N6O11.C55H68F3N5O12S.2C55H68N6O9.C54H69N5O10.C50H62N8O7.6H2S/c1-17-26-75-49-23-20-39-29-45(49)44-30-41(42(27-34(44)2)33-62-57(73)77-60(12,13)14)31-46(55(71)74-16)65-53(69)35(3)28-48(68)51(39)66(15)54(70)40(24-25-61-56(72)76-59(9,10)11)32-47(67)50-36(4)63-52(64-37(50)5)38-18-21-43(22-19-38)58(6,7)8;1-14-23-73-44-20-17-35-26-40(44)39-27-37(45(25-30(39)2)75-76(70,71)55(56,57)58)28-41(51(68)72-13)62-49(66)31(3)24-43(65)47(35)63(12)50(67)36(21-22-59-52(69)74-54(9,10)11)29-42(64)46-32(4)60-48(61-33(46)5)34-15-18-38(19-16-34)53(6,7)8;2*1-14-23-69-46-20-17-36-26-42(46)41-27-38(39(30-56)24-31(41)2)28-43(52(66)68-13)60-50(64)32(3)25-45(63)48(36)61(12)51(65)37(21-22-57-53(67)70-55(9,10)11)29-44(62)47-33(4)58-49(59-34(47)5)35-15-18-40(19-16-35)54(6,7)8;1-14-23-68-45-20-17-35-26-40(45)39-27-37(42(60)24-30(39)2)28-41(51(65)67-13)58-49(63)31(3)25-44(62)47(35)59(12)50(64)36(21-22-55-52(66)69-54(9,10)11)29-43(61)46-32(4)56-48(57-33(46)5)34-15-18-38(19-16-34)53(6,7)8;1-28-21-43(62)46(58(7)49(64)33(16-18-52)25-42(61)45-29(2)55-47(56-30(45)3)31-10-13-36(14-11-31)50(4,5)6)32-12-15-44(65-20-19-53)38(22-32)37-23-34(35(27-54)26-41(37)60)24-39(57-48(28)63)40(59)9-8-17-51;;;;;;/h18-23,27,29-30,35,40,46,51H,17,24-26,28,31-33H2,1-16H3,(H,61,72)(H,62,73)(H,65,69);15-20,25-27,31,36,41,47H,14,21-24,28-29H2,1-13H3,(H,59,69)(H,62,66);2*15-20,24,26-27,32,37,43,48H,14,21-23,25,28-29H2,1-13H3,(H,57,67)(H,60,64);15-20,24,26-27,31,36,41,47,60H,14,21-23,25,28-29H2,1-13H3,(H,55,66)(H,58,63);10-15,22-23,26,28,33,39,46,60H,8-9,16,18-21,24-25,27,52-54H2,1-7H3,(H,57,63);6*1H2/t35-,40-,46+,51+;31-,36-,41+,47+;2*32-,37-,43+,48+;31-,36-,41+,47+;28-,33-,39+,46+;;;;;;/m111111....../s1
InChIKeyKIQDZGFLNRXXDF-GCETYIBASA-N
MW6095.69 g/mol
LogP51.53
Rot. Bonds84

About (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane

(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane (PubChem CID 159145564) has the molecular formula C329H427F3N36O58S7 and a molecular weight of 6095.69 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane.

Molecular Properties

Compound Name(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane
PubChem CID159145564
Molecular FormulaC329H427F3N36O58S7
Molecular Weight6095.69 g/mol
Exact Mass6090.96
IUPAC Name(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane
SMILESCCCOc1ccc2cc1-c1cc(c(C#N)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(C#N)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(CNC(=O)OC(C)(C)C)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(O)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(OS(=O)(=O)C(F)(F)F)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2cc(c(O)cc2CN)-c2cc1ccc2OCCN.S.S.S.S.S.S
InChIInChI=1S/C60H80N6O11.C55H68F3N5O12S.2C55H68N6O9.C54H69N5O10.C50H62N8O7.6H2S/c1-17-26-75-49-23-20-39-29-45(49)44-30-41(42(27-34(44)2)33-62-57(73)77-60(12,13)14)31-46(55(71)74-16)65-53(69)35(3)28-48(68)51(39)66(15)54(70)40(24-25-61-56(72)76-59(9,10)11)32-47(67)50-36(4)63-52(64-37(50)5)38-18-21-43(22-19-38)58(6,7)8;1-14-23-73-44-20-17-35-26-40(44)39-27-37(45(25-30(39)2)75-76(70,71)55(56,57)58)28-41(51(68)72-13)62-49(66)31(3)24-43(65)47(35)63(12)50(67)36(21-22-59-52(69)74-54(9,10)11)29-42(64)46-32(4)60-48(61-33(46)5)34-15-18-38(19-16-34)53(6,7)8;2*1-14-23-69-46-20-17-36-26-42(46)41-27-38(39(30-56)24-31(41)2)28-43(52(66)68-13)60-50(64)32(3)25-45(63)48(36)61(12)51(65)37(21-22-57-53(67)70-55(9,10)11)29-44(62)47-33(4)58-49(59-34(47)5)35-15-18-40(19-16-35)54(6,7)8;1-14-23-68-45-20-17-35-26-40(45)39-27-37(42(60)24-30(39)2)28-41(51(65)67-13)58-49(63)31(3)25-44(62)47(35)59(12)50(64)36(21-22-55-52(66)69-54(9,10)11)29-43(61)46-32(4)56-48(57-33(46)5)34-15-18-38(19-16-34)53(6,7)8;1-28-21-43(62)46(58(7)49(64)33(16-18-52)25-42(61)45-29(2)55-47(56-30(45)3)31-10-13-36(14-11-31)50(4,5)6)32-12-15-44(65-20-19-53)38(22-32)37-23-34(35(27-54)26-41(37)60)24-39(57-48(28)63)40(59)9-8-17-51;;;;;;/h18-23,27,29-30,35,40,46,51H,17,24-26,28,31-33H2,1-16H3,(H,61,72)(H,62,73)(H,65,69);15-20,25-27,31,36,41,47H,14,21-24,28-29H2,1-13H3,(H,59,69)(H,62,66);2*15-20,24,26-27,32,37,43,48H,14,21-23,25,28-29H2,1-13H3,(H,57,67)(H,60,64);15-20,24,26-27,31,36,41,47,60H,14,21-23,25,28-29H2,1-13H3,(H,55,66)(H,58,63);10-15,22-23,26,28,33,39,46,60H,8-9,16,18-21,24-25,27,52-54H2,1-7H3,(H,57,63);6*1H2/t35-,40-,46+,51+;31-,36-,41+,47+;2*32-,37-,43+,48+;31-,36-,41+,47+;28-,33-,39+,46+;;;;;;/m111111....../s1
InChIKeyKIQDZGFLNRXXDF-GCETYIBASA-N
XLogP51.53
TPSA1323.17 Ų
H-Bond Donors17
H-Bond Acceptors76
Rotatable Bonds84
Heavy Atoms433
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006095.69
LogP ≤ 551.53
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1076

Analyze (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane?
The IUPAC name of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane (CID 159145564) is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane.
What is the SMILES notation for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane?
The canonical SMILES for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane is CCCOc1ccc2cc1-c1cc(c(C#N)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(C#N)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(CNC(=O)OC(C)(C)C)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(O)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.CCCOc1ccc2cc1-c1cc(c(OS(=O)(=O)C(F)(F)F)cc1C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2cc(c(O)cc2CN)-c2cc1ccc2OCCN.S.S.S.S.S.S.
What is the InChIKey of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane?
The InChIKey is KIQDZGFLNRXXDF-GCETYIBASA-N. The full InChI is InChI=1S/C60H80N6O11.C55H68F3N5O12S.2C55H68N6O9.C54H69N5O10.C50H62N8O7.6H2S/c1-17-26-75-49-23-20-39-29-45(49)44-30-41(42(27-34(44)2)33-62-57(73)77-60(12,13)14)31-46(55(71)74-16)65-53(69)35(3)28-48(68)51(39)66(15)54(70)40(24-25-61-56(72)76-59(9,10)11)32-47(67)50-36(4)63-52(64-37(50)5)38-18-21-43(22-19-38)58(6,7)8;1-14-23-73-44-20-17-35-26-40(44)39-27-37(45(25-30(39)2)75-76(70,71)55(56,57)58)28-41(51(68)72-13)62-49(66)31(3)24-43(65)47(35)63(12)50(67)36(21-22-59-52(69)74-54(9,10)11)29-42(64)46-32(4)60-48(61-33(46)5)34-15-18-38(19-16-34)53(6,7)8;2*1-14-23-69-46-20-17-36-26-42(46)41-27-38(39(30-56)24-31(41)2)28-43(52(66)68-13)60-50(64)32(3)25-45(63)48(36)61(12)51(65)37(21-22-57-53(67)70-55(9,10)11)29-44(62)47-33(4)58-49(59-34(47)5)35-15-18-40(19-16-35)54(6,7)8;1-14-23-68-45-20-17-35-26-40(45)39-27-37(42(60)24-30(39)2)28-41(51(65)67-13)58-49(63)31(3)25-44(62)47(35)59(12)50(64)36(21-22-55-52(66)69-54(9,10)11)29-43(61)46-32(4)56-48(57-33(46)5)34-15-18-38(19-16-34)53(6,7)8;1-28-21-43(62)46(58(7)49(64)33(16-18-52)25-42(61)45-29(2)55-47(56-30(45)3)31-10-13-36(14-11-31)50(4,5)6)32-12-15-44(65-20-19-53)38(22-32)37-23-34(35(27-54)26-41(37)60)24-39(57-48(28)63)40(59)9-8-17-51;;;;;;/h18-23,27,29-30,35,40,46,51H,17,24-26,28,31-33H2,1-16H3,(H,61,72)(H,62,73)(H,65,69);15-20,25-27,31,36,41,47H,14,21-24,28-29H2,1-13H3,(H,59,69)(H,62,66);2*15-20,24,26-27,32,37,43,48H,14,21-23,25,28-29H2,1-13H3,(H,57,67)(H,60,64);15-20,24,26-27,31,36,41,47,60H,14,21-23,25,28-29H2,1-13H3,(H,55,66)(H,58,63);10-15,22-23,26,28,33,39,46,60H,8-9,16,18-21,24-25,27,52-54H2,1-7H3,(H,57,63);6*1H2/t35-,40-,46+,51+;31-,36-,41+,47+;2*32-,37-,43+,48+;31-,36-,41+,47+;28-,33-,39+,46+;;;;;;/m111111....../s1.
What are the key properties of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane?
(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane has a molecular weight of 6095.69 g/mol, XLogP of 51.53, 84 rotatable bonds, 17 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-5-(aminomethyl)-8-(3-cyanopropanoyl)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;bis(methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-cyano-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate);methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-10,13-dioxo-18-propoxy-5-(trifluoromethylsulfonyloxy)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3,11-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-5-hydroxy-3,11-dimethyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylate;sulfane is sourced from PubChem (CID 159145564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).