6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide

C214H336Cl4N43O51S4+3 — CID 160518838

IUPAC6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide
SMILESCC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.COc1cc2nc(Cl)nc(N3CCC(n4c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c5ccccc54)CC3)c2cc1OC
InChIInChI=1S/C64H98ClN11O16S.C62H101ClN12O15S.C50H79ClN10O13S.C38H55ClN10O7S/c1-83-53-43-48-49(44-54(53)84-2)70-62(65)73-61(48)74-25-19-47(20-26-74)76-52-14-8-7-13-51(52)75(64(76)82)45-59(80)69-24-28-86-30-32-88-34-36-90-38-40-92-42-41-91-39-37-89-35-33-87-31-29-85-27-23-68-58(79)17-6-4-12-21-66-56(77)16-5-3-11-22-67-57(78)18-10-9-15-55-60-50(46-93-55)71-63(81)72-60;1-45(2)75-44-68-57-58(74-41-46(3)50(42-76)70-61(74)73-59(57)75)69-47-16-17-48(49(63)40-47)60(80)67-21-23-83-25-27-85-29-31-87-33-35-89-37-39-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-66-55(79)14-7-5-11-18-64-53(77)13-6-4-10-19-65-54(78)15-9-8-12-52-56-51(43-91-52)71-62(81)72-56;1-35(2)61-34-54-45-46(60-31-36(3)40(32-62)56-49(60)59-47(45)61)55-37-8-9-38(39(51)30-37)48(64)53-11-13-67-15-17-69-19-21-71-23-25-73-27-29-74-28-26-72-24-22-70-20-18-68-16-14-66-12-10-52-43(63)7-5-4-6-42-44-41(33-75-42)57-50(65)58-44;1-23(2)49-22-42-33-34(48-19-24(3)28(20-50)44-37(48)47-35(33)49)43-25-8-9-26(27(39)18-25)36(52)41-11-13-55-15-17-56-16-14-54-12-10-40-31(51)7-5-4-6-30-32-29(21-57-30)45-38(53)46-32/h7-8,13-14,43-44,47,50,55,60H,3-6,9-12,15-42,45-46H2,1-2H3,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H2,71,72,81);16-17,40,44-46,50-52,56,76H,4-15,18-39,41-43H2,1-3H3,(H7,64,65,66,67,69,70,71,72,73,77,78,79,80,81);8-9,30,34-36,40-42,44,62H,4-7,10-29,31-33H2,1-3H3,(H5,52,53,55,56,57,58,59,63,64,65);8-9,18,22-24,28-30,32,50H,4-7,10-17,19-21H2,1-3H3,(H5,40,41,43,44,45,46,47,51,52,53)/p+3/t50-,55-,60-;46?,50-,51+,52+,56+;36?,40-,41+,42+,44+;24?,28-,29+,30+,32+/m0111/s1
InChIKeyVVRFIEDCGXEEPC-KDBCBBQISA-Q
MW4597.37 g/mol
LogP14.48
Rot. Bonds164

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide (PubChem CID 160518838) has the molecular formula C214H336Cl4N43O51S4+3 and a molecular weight of 4597.37 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide.

Molecular Properties

Compound Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide
PubChem CID160518838
Molecular FormulaC214H336Cl4N43O51S4+3
Molecular Weight4597.37 g/mol
Exact Mass4592.26
IUPAC Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide
SMILESCC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.COc1cc2nc(Cl)nc(N3CCC(n4c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c5ccccc54)CC3)c2cc1OC
InChIInChI=1S/C64H98ClN11O16S.C62H101ClN12O15S.C50H79ClN10O13S.C38H55ClN10O7S/c1-83-53-43-48-49(44-54(53)84-2)70-62(65)73-61(48)74-25-19-47(20-26-74)76-52-14-8-7-13-51(52)75(64(76)82)45-59(80)69-24-28-86-30-32-88-34-36-90-38-40-92-42-41-91-39-37-89-35-33-87-31-29-85-27-23-68-58(79)17-6-4-12-21-66-56(77)16-5-3-11-22-67-57(78)18-10-9-15-55-60-50(46-93-55)71-63(81)72-60;1-45(2)75-44-68-57-58(74-41-46(3)50(42-76)70-61(74)73-59(57)75)69-47-16-17-48(49(63)40-47)60(80)67-21-23-83-25-27-85-29-31-87-33-35-89-37-39-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-66-55(79)14-7-5-11-18-64-53(77)13-6-4-10-19-65-54(78)15-9-8-12-52-56-51(43-91-52)71-62(81)72-56;1-35(2)61-34-54-45-46(60-31-36(3)40(32-62)56-49(60)59-47(45)61)55-37-8-9-38(39(51)30-37)48(64)53-11-13-67-15-17-69-19-21-71-23-25-73-27-29-74-28-26-72-24-22-70-20-18-68-16-14-66-12-10-52-43(63)7-5-4-6-42-44-41(33-75-42)57-50(65)58-44;1-23(2)49-22-42-33-34(48-19-24(3)28(20-50)44-37(48)47-35(33)49)43-25-8-9-26(27(39)18-25)36(52)41-11-13-55-15-17-56-16-14-54-12-10-40-31(51)7-5-4-6-30-32-29(21-57-30)45-38(53)46-32/h7-8,13-14,43-44,47,50,55,60H,3-6,9-12,15-42,45-46H2,1-2H3,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H2,71,72,81);16-17,40,44-46,50-52,56,76H,4-15,18-39,41-43H2,1-3H3,(H7,64,65,66,67,69,70,71,72,73,77,78,79,80,81);8-9,30,34-36,40-42,44,62H,4-7,10-29,31-33H2,1-3H3,(H5,52,53,55,56,57,58,59,63,64,65);8-9,18,22-24,28-30,32,50H,4-7,10-17,19-21H2,1-3H3,(H5,40,41,43,44,45,46,47,51,52,53)/p+3/t50-,55-,60-;46?,50-,51+,52+,56+;36?,40-,41+,42+,44+;24?,28-,29+,30+,32+/m0111/s1
InChIKeyVVRFIEDCGXEEPC-KDBCBBQISA-Q
XLogP14.48
TPSA1092.44 Ų
H-Bond Donors29
H-Bond Acceptors75
Rotatable Bonds164
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004597.37
LogP ≤ 514.48
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1075

Analyze 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide?
The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide (CID 160518838) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide.
What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide?
The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide is CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.CC1C[n+]2c(nc3c(ncn3C(C)C)c2Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(Cl)c2)N[C@@H]1CO.COc1cc2nc(Cl)nc(N3CCC(n4c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c5ccccc54)CC3)c2cc1OC.
What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide?
The InChIKey is VVRFIEDCGXEEPC-KDBCBBQISA-Q. The full InChI is InChI=1S/C64H98ClN11O16S.C62H101ClN12O15S.C50H79ClN10O13S.C38H55ClN10O7S/c1-83-53-43-48-49(44-54(53)84-2)70-62(65)73-61(48)74-25-19-47(20-26-74)76-52-14-8-7-13-51(52)75(64(76)82)45-59(80)69-24-28-86-30-32-88-34-36-90-38-40-92-42-41-91-39-37-89-35-33-87-31-29-85-27-23-68-58(79)17-6-4-12-21-66-56(77)16-5-3-11-22-67-57(78)18-10-9-15-55-60-50(46-93-55)71-63(81)72-60;1-45(2)75-44-68-57-58(74-41-46(3)50(42-76)70-61(74)73-59(57)75)69-47-16-17-48(49(63)40-47)60(80)67-21-23-83-25-27-85-29-31-87-33-35-89-37-39-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-66-55(79)14-7-5-11-18-64-53(77)13-6-4-10-19-65-54(78)15-9-8-12-52-56-51(43-91-52)71-62(81)72-56;1-35(2)61-34-54-45-46(60-31-36(3)40(32-62)56-49(60)59-47(45)61)55-37-8-9-38(39(51)30-37)48(64)53-11-13-67-15-17-69-19-21-71-23-25-73-27-29-74-28-26-72-24-22-70-20-18-68-16-14-66-12-10-52-43(63)7-5-4-6-42-44-41(33-75-42)57-50(65)58-44;1-23(2)49-22-42-33-34(48-19-24(3)28(20-50)44-37(48)47-35(33)49)43-25-8-9-26(27(39)18-25)36(52)41-11-13-55-15-17-56-16-14-54-12-10-40-31(51)7-5-4-6-30-32-29(21-57-30)45-38(53)46-32/h7-8,13-14,43-44,47,50,55,60H,3-6,9-12,15-42,45-46H2,1-2H3,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H2,71,72,81);16-17,40,44-46,50-52,56,76H,4-15,18-39,41-43H2,1-3H3,(H7,64,65,66,67,69,70,71,72,73,77,78,79,80,81);8-9,30,34-36,40-42,44,62H,4-7,10-29,31-33H2,1-3H3,(H5,52,53,55,56,57,58,59,63,64,65);8-9,18,22-24,28-30,32,50H,4-7,10-17,19-21H2,1-3H3,(H5,40,41,43,44,45,46,47,51,52,53)/p+3/t50-,55-,60-;46?,50-,51+,52+,56+;36?,40-,41+,42+,44+;24?,28-,29+,30+,32+/m0111/s1.
What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide?
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide has a molecular weight of 4597.37 g/mol, XLogP of 14.48, 164 rotatable bonds, 29 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]benzamide is sourced from PubChem (CID 160518838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).