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

C243H356N20O54S10Si2 — CID 158240493

IUPACtert-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
SMILESC.C.C.C.C.C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCC2(SSCC)CCC2)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2NC(=O)OCC2(SSCC)CCC2)C1.C=C1C[C@H]2C(O)N(C(=O)OCC3(SSCC)CCC3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCC4(SSCC)CCC4)c(OC)cc3C(=O)N2C1.CCSSC1(CO)CCC1
InChIInChI=1S/C53H80N4O11S2Si.C46H60N4O12S2.C46H64N4O12S2.C45H68N4O9Si.C41H50N4O9S2.C7H14OS2.5CH4/c1-15-37-25-35(3)31-56(37)47(58)40-28-44(63-12)46(30-42(40)55-50(61)68-51(5,6)7)65-24-19-17-18-23-64-45-29-41(54-49(60)66-34-53(21-20-22-53)70-69-16-2)39(27-43(45)62-11)48(59)57-32-36(4)26-38(57)33-67-71(13,14)52(8,9)10;1-9-63-64-46(14-13-15-46)26-61-43(55)49-31-22-37(35(57-7)20-29(31)39(51)47-24-27(2)18-33(47)41(49)53)59-16-11-10-12-17-60-38-23-32-30(21-36(38)58-8)40(52)48-25-28(3)19-34(48)42(54)50(32)44(56)62-45(4,5)6;1-9-63-64-46(14-13-15-46)28-61-43(55)47-35-22-39(37(57-7)20-33(35)41(53)49-24-29(2)18-31(49)26-51)59-16-11-10-12-17-60-40-23-36(48-44(56)62-45(4,5)6)34(21-38(40)58-8)42(54)50-25-30(3)19-32(50)27-52;1-14-31-20-29(2)26-48(31)42(51)34-23-38(54-11)40(25-36(34)47-43(52)58-44(4,5)6)56-19-17-15-16-18-55-39-24-35(46)33(22-37(39)53-10)41(50)49-27-30(3)21-32(49)28-57-59(12,13)45(7,8)9;1-6-55-56-41(11-10-12-41)24-54-40(49)45-31-20-36(34(51-5)18-29(31)38(47)44-23-26(3)16-32(44)39(45)48)53-14-9-7-8-13-52-35-19-30-28(17-33(35)50-4)37(46)43-22-25(2)15-27(43)21-42-30;1-2-9-10-7(6-8)4-3-5-7;;;;;/h27-30,37-38H,3-4,15-26,31-34H2,1-2,5-14H3,(H,54,60)(H,55,61);20-23,33-34,41-42,53-54H,2-3,9-19,24-26H2,1,4-8H3;20-23,31-32,51-52H,2-3,9-19,24-28H2,1,4-8H3,(H,47,55)(H,48,56);22-25,31-32H,2-3,14-21,26-28,46H2,1,4-13H3,(H,47,52);17-21,27,32,39,48H,2-3,6-16,22-24H2,1,4-5H3;8H,2-6H2,1H3;5*1H4/t37-,38+;33-,34-,41?,42?;31-,32-;31-,32+;27-,32-,39?;;;;;;/m10010....../s1
InChIKeyGFMCPWRGMGSPKG-HITBCZNRSA-N
MW4798.45 g/mol
LogP50.05
Rot. Bonds95

About 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

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 (PubChem CID 158240493) has the molecular formula C243H356N20O54S10Si2 and a molecular weight of 4798.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158240493
Molecular FormulaC243H356N20O54S10Si2
Molecular Weight4798.45 g/mol
Exact Mass4794.25
IUPAC Nametert-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
SMILESC.C.C.C.C.C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCC2(SSCC)CCC2)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2NC(=O)OCC2(SSCC)CCC2)C1.C=C1C[C@H]2C(O)N(C(=O)OCC3(SSCC)CCC3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCC4(SSCC)CCC4)c(OC)cc3C(=O)N2C1.CCSSC1(CO)CCC1
InChIInChI=1S/C53H80N4O11S2Si.C46H60N4O12S2.C46H64N4O12S2.C45H68N4O9Si.C41H50N4O9S2.C7H14OS2.5CH4/c1-15-37-25-35(3)31-56(37)47(58)40-28-44(63-12)46(30-42(40)55-50(61)68-51(5,6)7)65-24-19-17-18-23-64-45-29-41(54-49(60)66-34-53(21-20-22-53)70-69-16-2)39(27-43(45)62-11)48(59)57-32-36(4)26-38(57)33-67-71(13,14)52(8,9)10;1-9-63-64-46(14-13-15-46)26-61-43(55)49-31-22-37(35(57-7)20-29(31)39(51)47-24-27(2)18-33(47)41(49)53)59-16-11-10-12-17-60-38-23-32-30(21-36(38)58-8)40(52)48-25-28(3)19-34(48)42(54)50(32)44(56)62-45(4,5)6;1-9-63-64-46(14-13-15-46)28-61-43(55)47-35-22-39(37(57-7)20-33(35)41(53)49-24-29(2)18-31(49)26-51)59-16-11-10-12-17-60-40-23-36(48-44(56)62-45(4,5)6)34(21-38(40)58-8)42(54)50-25-30(3)19-32(50)27-52;1-14-31-20-29(2)26-48(31)42(51)34-23-38(54-11)40(25-36(34)47-43(52)58-44(4,5)6)56-19-17-15-16-18-55-39-24-35(46)33(22-37(39)53-10)41(50)49-27-30(3)21-32(49)28-57-59(12,13)45(7,8)9;1-6-55-56-41(11-10-12-41)24-54-40(49)45-31-20-36(34(51-5)18-29(31)38(47)44-23-26(3)16-32(44)39(45)48)53-14-9-7-8-13-52-35-19-30-28(17-33(35)50-4)37(46)43-22-25(2)15-27(43)21-42-30;1-2-9-10-7(6-8)4-3-5-7;;;;;/h27-30,37-38H,3-4,15-26,31-34H2,1-2,5-14H3,(H,54,60)(H,55,61);20-23,33-34,41-42,53-54H,2-3,9-19,24-26H2,1,4-8H3;20-23,31-32,51-52H,2-3,9-19,24-28H2,1,4-8H3,(H,47,55)(H,48,56);22-25,31-32H,2-3,14-21,26-28,46H2,1,4-13H3,(H,47,52);17-21,27,32,39,48H,2-3,6-16,22-24H2,1,4-5H3;8H,2-6H2,1H3;5*1H4/t37-,38+;33-,34-,41?,42?;31-,32-;31-,32+;27-,32-,39?;;;;;;/m10010....../s1
InChIKeyGFMCPWRGMGSPKG-HITBCZNRSA-N
XLogP50.05
TPSA846.19 Ų
H-Bond Donors12
H-Bond Acceptors66
Rotatable Bonds95
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004798.45
LogP ≤ 550.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1066

Analyze 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 with MolForge

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Related Compounds

(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
tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418
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
(1-sulfanylcyclopropyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 167113052
dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,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;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 159838283
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,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
CID 129062087
2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-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
CID 129046930
[(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butyl] (6S,6aS)-3-[5-[[(6R,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-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;[(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]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
CID 159511528
tert-butyl N-[5-[5-[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174990103
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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
CID 161413961
prop-2-enyl (6S,6aS)-3-[5-[[(6S,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
CID 126748933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCC2(SSCC)CCC2)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2NC(=O)OCC2(SSCC)CCC2)C1.C=C1C[C@H]2C(O)N(C(=O)OCC3(SSCC)CCC3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCC4(SSCC)CCC4)c(OC)cc3C(=O)N2C1.CCSSC1(CO)CCC1.
What is the InChIKey of 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?
The InChIKey is GFMCPWRGMGSPKG-HITBCZNRSA-N. The full InChI is InChI=1S/C53H80N4O11S2Si.C46H60N4O12S2.C46H64N4O12S2.C45H68N4O9Si.C41H50N4O9S2.C7H14OS2.5CH4/c1-15-37-25-35(3)31-56(37)47(58)40-28-44(63-12)46(30-42(40)55-50(61)68-51(5,6)7)65-24-19-17-18-23-64-45-29-41(54-49(60)66-34-53(21-20-22-53)70-69-16-2)39(27-43(45)62-11)48(59)57-32-36(4)26-38(57)33-67-71(13,14)52(8,9)10;1-9-63-64-46(14-13-15-46)26-61-43(55)49-31-22-37(35(57-7)20-29(31)39(51)47-24-27(2)18-33(47)41(49)53)59-16-11-10-12-17-60-38-23-32-30(21-36(38)58-8)40(52)48-25-28(3)19-34(48)42(54)50(32)44(56)62-45(4,5)6;1-9-63-64-46(14-13-15-46)28-61-43(55)47-35-22-39(37(57-7)20-33(35)41(53)49-24-29(2)18-31(49)26-51)59-16-11-10-12-17-60-40-23-36(48-44(56)62-45(4,5)6)34(21-38(40)58-8)42(54)50-25-30(3)19-32(50)27-52;1-14-31-20-29(2)26-48(31)42(51)34-23-38(54-11)40(25-36(34)47-43(52)58-44(4,5)6)56-19-17-15-16-18-55-39-24-35(46)33(22-37(39)53-10)41(50)49-27-30(3)21-32(49)28-57-59(12,13)45(7,8)9;1-6-55-56-41(11-10-12-41)24-54-40(49)45-31-20-36(34(51-5)18-29(31)38(47)44-23-26(3)16-32(44)39(45)48)53-14-9-7-8-13-52-35-19-30-28(17-33(35)50-4)37(46)43-22-25(2)15-27(43)21-42-30;1-2-9-10-7(6-8)4-3-5-7;;;;;/h27-30,37-38H,3-4,15-26,31-34H2,1-2,5-14H3,(H,54,60)(H,55,61);20-23,33-34,41-42,53-54H,2-3,9-19,24-26H2,1,4-8H3;20-23,31-32,51-52H,2-3,9-19,24-28H2,1,4-8H3,(H,47,55)(H,48,56);22-25,31-32H,2-3,14-21,26-28,46H2,1,4-13H3,(H,47,52);17-21,27,32,39,48H,2-3,6-16,22-24H2,1,4-5H3;8H,2-6H2,1H3;5*1H4/t37-,38+;33-,34-,41?,42?;31-,32-;31-,32+;27-,32-,39?;;;;;;/m10010....../s1.
What are the key properties of 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?
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 has a molecular weight of 4798.45 g/mol, XLogP of 50.05, 95 rotatable bonds, 12 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158240493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).