(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane

C272H351N33O52SSi — CID 159223503

IUPAC(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane
SMILESCCCOc1ccc2cc1-c1cc(cc(N)c1O)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(cc(NC(N)=O)c1O)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(ccc1O)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(ccc1OC(=O)OC(C)(C)C)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.C[Si](C)(C)N=C=O.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(NC(N)=O)c(O)c(c2)-c2cc1ccc2OCCN.S
InChIInChI=1S/C58H75N5O12.C54H69N7O11.C53H68N6O10.C53H67N5O10.C50H61N9O8.C4H9NOSi.H2S/c1-16-27-72-46-24-20-38-31-42(46)41-29-36(17-23-47(41)73-55(70)75-58(11,12)13)30-43(53(68)71-15)62-51(66)33(2)28-45(65)49(38)63(14)52(67)39(25-26-59-54(69)74-57(8,9)10)32-44(64)48-34(3)60-50(61-35(48)4)37-18-21-40(22-19-37)56(5,6)7;1-13-22-71-43-19-16-34-27-37(43)38-24-32(25-39(46(38)64)60-51(55)68)26-40(50(67)70-12)59-48(65)29(2)23-42(63)45(34)61(11)49(66)35(20-21-56-52(69)72-54(8,9)10)28-41(62)44-30(3)57-47(58-31(44)4)33-14-17-36(18-15-33)53(5,6)7;1-13-22-68-43-19-16-34-27-37(43)38-24-32(25-39(54)46(38)62)26-40(50(65)67-12)58-48(63)29(2)23-42(61)45(34)59(11)49(64)35(20-21-55-51(66)69-53(8,9)10)28-41(60)44-30(3)56-47(57-31(44)4)33-14-17-36(18-15-33)52(5,6)7;1-13-24-67-44-21-17-35-28-39(44)38-26-33(14-20-41(38)59)27-40(50(64)66-12)57-48(62)30(2)25-43(61)46(35)58(11)49(63)36(22-23-54-51(65)68-53(8,9)10)29-42(60)45-31(3)55-47(56-32(45)4)34-15-18-37(19-16-34)52(5,6)7;1-27-21-41(62)44(59(7)48(65)33(16-18-52)26-40(61)43-28(2)55-46(56-29(43)3)31-10-13-34(14-11-31)50(4,5)6)32-12-15-42(67-20-19-53)35(25-32)36-22-30(24-38(45(36)63)58-49(54)66)23-37(57-47(27)64)39(60)9-8-17-51;1-7(2,3)5-4-6;/h17-24,29,31,33,39,43,49H,16,25-28,30,32H2,1-15H3,(H,59,69)(H,62,66);14-19,24-25,27,29,35,40,45,64H,13,20-23,26,28H2,1-12H3,(H,56,69)(H,59,65)(H3,55,60,68);14-19,24-25,27,29,35,40,45,62H,13,20-23,26,28,54H2,1-12H3,(H,55,66)(H,58,63);14-21,26,28,30,36,40,46,59H,13,22-25,27,29H2,1-12H3,(H,54,65)(H,57,62);10-15,22,24-25,27,33,37,44,63H,8-9,16,18-21,23,26,52-53H2,1-7H3,(H,57,64)(H3,54,58,66);1-3H3;1H2/t33-,39-,43+,49+;2*29-,35-,40+,45+;30-,36-,40+,46+;27-,33-,37+,44+;;/m11111../s1
InChIKeyKRZLGYCSUFDDLS-DFKHYNOTSA-N
MW4975.13 g/mol
LogP40.78
Rot. Bonds70

About (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane

(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane (PubChem CID 159223503) has the molecular formula C272H351N33O52SSi and a molecular weight of 4975.13 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane.

Molecular Properties

Compound Name(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane
PubChem CID159223503
Molecular FormulaC272H351N33O52SSi
Molecular Weight4975.13 g/mol
Exact Mass4971.53
IUPAC Name(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane
SMILESCCCOc1ccc2cc1-c1cc(cc(N)c1O)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(cc(NC(N)=O)c1O)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(ccc1O)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(ccc1OC(=O)OC(C)(C)C)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.C[Si](C)(C)N=C=O.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(NC(N)=O)c(O)c(c2)-c2cc1ccc2OCCN.S
InChIInChI=1S/C58H75N5O12.C54H69N7O11.C53H68N6O10.C53H67N5O10.C50H61N9O8.C4H9NOSi.H2S/c1-16-27-72-46-24-20-38-31-42(46)41-29-36(17-23-47(41)73-55(70)75-58(11,12)13)30-43(53(68)71-15)62-51(66)33(2)28-45(65)49(38)63(14)52(67)39(25-26-59-54(69)74-57(8,9)10)32-44(64)48-34(3)60-50(61-35(48)4)37-18-21-40(22-19-37)56(5,6)7;1-13-22-71-43-19-16-34-27-37(43)38-24-32(25-39(46(38)64)60-51(55)68)26-40(50(67)70-12)59-48(65)29(2)23-42(63)45(34)61(11)49(66)35(20-21-56-52(69)72-54(8,9)10)28-41(62)44-30(3)57-47(58-31(44)4)33-14-17-36(18-15-33)53(5,6)7;1-13-22-68-43-19-16-34-27-37(43)38-24-32(25-39(54)46(38)62)26-40(50(65)67-12)58-48(63)29(2)23-42(61)45(34)59(11)49(64)35(20-21-55-51(66)69-53(8,9)10)28-41(60)44-30(3)56-47(57-31(44)4)33-14-17-36(18-15-33)52(5,6)7;1-13-24-67-44-21-17-35-28-39(44)38-26-33(14-20-41(38)59)27-40(50(64)66-12)57-48(62)30(2)25-43(61)46(35)58(11)49(63)36(22-23-54-51(65)68-53(8,9)10)29-42(60)45-31(3)55-47(56-32(45)4)34-15-18-37(19-16-34)52(5,6)7;1-27-21-41(62)44(59(7)48(65)33(16-18-52)26-40(61)43-28(2)55-46(56-29(43)3)31-10-13-34(14-11-31)50(4,5)6)32-12-15-42(67-20-19-53)35(25-32)36-22-30(24-38(45(36)63)58-49(54)66)23-37(57-47(27)64)39(60)9-8-17-51;1-7(2,3)5-4-6;/h17-24,29,31,33,39,43,49H,16,25-28,30,32H2,1-15H3,(H,59,69)(H,62,66);14-19,24-25,27,29,35,40,45,64H,13,20-23,26,28H2,1-12H3,(H,56,69)(H,59,65)(H3,55,60,68);14-19,24-25,27,29,35,40,45,62H,13,20-23,26,28,54H2,1-12H3,(H,55,66)(H,58,63);14-21,26,28,30,36,40,46,59H,13,22-25,27,29H2,1-12H3,(H,54,65)(H,57,62);10-15,22,24-25,27,33,37,44,63H,8-9,16,18-21,23,26,52-53H2,1-7H3,(H,57,64)(H3,54,58,66);1-3H3;1H2/t33-,39-,43+,49+;2*29-,35-,40+,45+;30-,36-,40+,46+;27-,33-,37+,44+;;/m11111../s1
InChIKeyKRZLGYCSUFDDLS-DFKHYNOTSA-N
XLogP40.78
TPSA1226.36 Ų
H-Bond Donors20
H-Bond Acceptors67
Rotatable Bonds70
Heavy Atoms359
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004975.13
LogP ≤ 540.78
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1067

Analyze (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane with MolForge

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Related Compounds

methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 159223505
(2R)-N-[(8S,11R,14S)-4-(2-aminoethoxy)-18-[(2R)-3-amino-2-hydroxypropoxy]-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;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-hydroxy-18-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-3-phenylmethoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 157296401
(2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-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
CID 158950731
(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
(2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-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]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide
CID 158168591
tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate
CID 157447620
(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-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]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane
CID 158480602
(2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-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-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
CID 157286442
(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-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]-4-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
CID 159453400
methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate
CID 159913889
(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
CID 157336806
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-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 161370818

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?
The IUPAC name of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane (CID 159223503) is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane.
What is the SMILES notation for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?
The canonical SMILES for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane is CCCOc1ccc2cc1-c1cc(cc(N)c1O)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(cc(NC(N)=O)c1O)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(ccc1O)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(ccc1OC(=O)OC(C)(C)C)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.C[Si](C)(C)N=C=O.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(NC(N)=O)c(O)c(c2)-c2cc1ccc2OCCN.S.
What is the InChIKey of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?
The InChIKey is KRZLGYCSUFDDLS-DFKHYNOTSA-N. The full InChI is InChI=1S/C58H75N5O12.C54H69N7O11.C53H68N6O10.C53H67N5O10.C50H61N9O8.C4H9NOSi.H2S/c1-16-27-72-46-24-20-38-31-42(46)41-29-36(17-23-47(41)73-55(70)75-58(11,12)13)30-43(53(68)71-15)62-51(66)33(2)28-45(65)49(38)63(14)52(67)39(25-26-59-54(69)74-57(8,9)10)32-44(64)48-34(3)60-50(61-35(48)4)37-18-21-40(22-19-37)56(5,6)7;1-13-22-71-43-19-16-34-27-37(43)38-24-32(25-39(46(38)64)60-51(55)68)26-40(50(67)70-12)59-48(65)29(2)23-42(63)45(34)61(11)49(66)35(20-21-56-52(69)72-54(8,9)10)28-41(62)44-30(3)57-47(58-31(44)4)33-14-17-36(18-15-33)53(5,6)7;1-13-22-68-43-19-16-34-27-37(43)38-24-32(25-39(54)46(38)62)26-40(50(65)67-12)58-48(63)29(2)23-42(61)45(34)59(11)49(64)35(20-21-55-51(66)69-53(8,9)10)28-41(60)44-30(3)56-47(57-31(44)4)33-14-17-36(18-15-33)52(5,6)7;1-13-24-67-44-21-17-35-28-39(44)38-26-33(14-20-41(38)59)27-40(50(64)66-12)57-48(62)30(2)25-43(61)46(35)58(11)49(63)36(22-23-54-51(65)68-53(8,9)10)29-42(60)45-31(3)55-47(56-32(45)4)34-15-18-37(19-16-34)52(5,6)7;1-27-21-41(62)44(59(7)48(65)33(16-18-52)26-40(61)43-28(2)55-46(56-29(43)3)31-10-13-34(14-11-31)50(4,5)6)32-12-15-42(67-20-19-53)35(25-32)36-22-30(24-38(45(36)63)58-49(54)66)23-37(57-47(27)64)39(60)9-8-17-51;1-7(2,3)5-4-6;/h17-24,29,31,33,39,43,49H,16,25-28,30,32H2,1-15H3,(H,59,69)(H,62,66);14-19,24-25,27,29,35,40,45,64H,13,20-23,26,28H2,1-12H3,(H,56,69)(H,59,65)(H3,55,60,68);14-19,24-25,27,29,35,40,45,62H,13,20-23,26,28,54H2,1-12H3,(H,55,66)(H,58,63);14-21,26,28,30,36,40,46,59H,13,22-25,27,29H2,1-12H3,(H,54,65)(H,57,62);10-15,22,24-25,27,33,37,44,63H,8-9,16,18-21,23,26,52-53H2,1-7H3,(H,57,64)(H3,54,58,66);1-3H3;1H2/t33-,39-,43+,49+;2*29-,35-,40+,45+;30-,36-,40+,46+;27-,33-,37+,44+;;/m11111../s1.
What are the key properties of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?
(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane has a molecular weight of 4975.13 g/mol, XLogP of 40.78, 70 rotatable bonds, 20 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-4-(carbamoylamino)-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;isocyanato(trimethyl)silane;methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-4-(carbamoylamino)-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),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]-11-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane is sourced from PubChem (CID 159223503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).