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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate

C297H463Cl2FN40O77S7 — CID 160823692

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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate
SMILESCCOC(=O)CCn1c2ccc(CNCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2c2c3c(c4c(c21)Cc1ccccc1-4)CNC3=O.CCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCOCCOCCOCCOCCOCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1CCCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C67H98N8O15S.C61H93N7O17S.C59H95ClN8O16S2.C55H91N9O16S2.C28H51N5O6S.C27H35ClFN3O7/c1-2-90-60(79)21-26-75-55-20-19-48(43-51(55)62-63-53(46-72-66(63)80)61-50-14-8-7-13-49(50)44-52(61)65(62)75)45-68-24-27-82-29-31-84-33-35-86-37-39-88-41-42-89-40-38-87-36-34-85-32-30-83-28-25-71-59(78)17-6-4-12-22-69-57(76)16-5-3-11-23-70-58(77)18-10-9-15-56-64-54(47-91-56)73-67(81)74-64;69-49-18-20-53(71)47(41-49)44-68(43-46-11-5-6-12-52(46)70)48-17-19-54(72)50(42-48)60(76)65-24-26-79-28-30-81-32-34-83-36-38-85-40-39-84-37-35-82-33-31-80-29-27-78-25-23-64-58(75)15-4-2-10-21-62-56(73)14-3-1-9-22-63-57(74)16-8-7-13-55-59-51(45-86-55)66-61(77)67-59;60-49-14-9-13-48-47(49)12-10-16-52(48)86(75,76)68-27-11-26-67(28-29-68)57(73)21-20-56(72)64-25-31-78-33-35-80-37-39-82-41-43-84-45-44-83-42-40-81-38-36-79-34-32-77-30-24-63-55(71)18-4-2-8-22-61-53(69)17-3-1-7-23-62-54(70)19-6-5-15-51-58-50(46-85-51)65-59(74)66-58;65-49(13-3-1-7-20-58-50(66)15-6-5-11-47-54-46(43-81-47)63-55(70)64-54)57-19-8-2-4-14-51(67)60-24-26-73-28-30-75-32-34-77-36-38-79-40-41-80-39-37-78-35-33-76-31-29-74-27-25-61-53(69)17-16-52(68)59-22-23-62-82(71,72)48-12-9-10-44-42-56-21-18-45(44)48;1-2-38-19-20-39-18-17-31-26(36)13-6-4-10-15-29-24(34)12-5-3-9-16-30-25(35)14-8-7-11-23-27-22(21-40-23)32-28(37)33-27;1-3-34-6-7-35-8-9-36-10-11-37-12-13-38-14-15-39-26-17-21-24(18-25(26)33-2)30-19-31-27(21)32-20-4-5-23(29)22(28)16-20/h7-8,13-14,19-20,43,54,56,64,68H,2-6,9-12,15-18,21-42,44-47H2,1H3,(H,69,76)(H,70,77)(H,71,78)(H,72,80)(H2,73,74,81);5-6,11-12,17-20,41-42,51,55,59,69-72H,1-4,7-10,13-16,21-40,43-45H2,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H2,66,67,77);9-10,12-14,16,50-51,58H,1-8,11,15,17-46H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H2,65,66,74);9-10,12,18,21,42,46-47,54,62H,1-8,11,13-17,19-20,22-41,43H2,(H,57,65)(H,58,66)(H,59,68)(H,60,67)(H,61,69)(H2,63,64,70);22-23,27H,2-21H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H2,32,33,37);4-5,16-19H,3,6-15H2,1-2H3,(H,30,31,32)/t54-,56-,64-;51-,55-,59-;50-,51-,58-;46-,47-,54-;22-,23-,27-;/m00000./s1
InChIKeySFWKVEWFWCBEEJ-VOFSEFJRSA-N
MW6140.55 g/mol
LogP23.44
Rot. Bonds245

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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate

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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate (PubChem CID 160823692) has the molecular formula C297H463Cl2FN40O77S7 and a molecular weight of 6140.55 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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate.

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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate
PubChem CID160823692
Molecular FormulaC297H463Cl2FN40O77S7
Molecular Weight6140.55 g/mol
Exact Mass6135.09
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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate
SMILESCCOC(=O)CCn1c2ccc(CNCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2c2c3c(c4c(c21)Cc1ccccc1-4)CNC3=O.CCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCOCCOCCOCCOCCOCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1CCCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C67H98N8O15S.C61H93N7O17S.C59H95ClN8O16S2.C55H91N9O16S2.C28H51N5O6S.C27H35ClFN3O7/c1-2-90-60(79)21-26-75-55-20-19-48(43-51(55)62-63-53(46-72-66(63)80)61-50-14-8-7-13-49(50)44-52(61)65(62)75)45-68-24-27-82-29-31-84-33-35-86-37-39-88-41-42-89-40-38-87-36-34-85-32-30-83-28-25-71-59(78)17-6-4-12-22-69-57(76)16-5-3-11-23-70-58(77)18-10-9-15-56-64-54(47-91-56)73-67(81)74-64;69-49-18-20-53(71)47(41-49)44-68(43-46-11-5-6-12-52(46)70)48-17-19-54(72)50(42-48)60(76)65-24-26-79-28-30-81-32-34-83-36-38-85-40-39-84-37-35-82-33-31-80-29-27-78-25-23-64-58(75)15-4-2-10-21-62-56(73)14-3-1-9-22-63-57(74)16-8-7-13-55-59-51(45-86-55)66-61(77)67-59;60-49-14-9-13-48-47(49)12-10-16-52(48)86(75,76)68-27-11-26-67(28-29-68)57(73)21-20-56(72)64-25-31-78-33-35-80-37-39-82-41-43-84-45-44-83-42-40-81-38-36-79-34-32-77-30-24-63-55(71)18-4-2-8-22-61-53(69)17-3-1-7-23-62-54(70)19-6-5-15-51-58-50(46-85-51)65-59(74)66-58;65-49(13-3-1-7-20-58-50(66)15-6-5-11-47-54-46(43-81-47)63-55(70)64-54)57-19-8-2-4-14-51(67)60-24-26-73-28-30-75-32-34-77-36-38-79-40-41-80-39-37-78-35-33-76-31-29-74-27-25-61-53(69)17-16-52(68)59-22-23-62-82(71,72)48-12-9-10-44-42-56-21-18-45(44)48;1-2-38-19-20-39-18-17-31-26(36)13-6-4-10-15-29-24(34)12-5-3-9-16-30-25(35)14-8-7-11-23-27-22(21-40-23)32-28(37)33-27;1-3-34-6-7-35-8-9-36-10-11-37-12-13-38-14-15-39-26-17-21-24(18-25(26)33-2)30-19-31-27(21)32-20-4-5-23(29)22(28)16-20/h7-8,13-14,19-20,43,54,56,64,68H,2-6,9-12,15-18,21-42,44-47H2,1H3,(H,69,76)(H,70,77)(H,71,78)(H,72,80)(H2,73,74,81);5-6,11-12,17-20,41-42,51,55,59,69-72H,1-4,7-10,13-16,21-40,43-45H2,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H2,66,67,77);9-10,12-14,16,50-51,58H,1-8,11,15,17-46H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H2,65,66,74);9-10,12,18,21,42,46-47,54,62H,1-8,11,13-17,19-20,22-41,43H2,(H,57,65)(H,58,66)(H,59,68)(H,60,67)(H,61,69)(H2,63,64,70);22-23,27H,2-21H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H2,32,33,37);4-5,16-19H,3,6-15H2,1-2H3,(H,30,31,32)/t54-,56-,64-;51-,55-,59-;50-,51-,58-;46-,47-,54-;22-,23-,27-;/m00000./s1
InChIKeySFWKVEWFWCBEEJ-VOFSEFJRSA-N
XLogP23.44
TPSA1448.06 Ų
H-Bond Donors37
H-Bond Acceptors89
Rotatable Bonds245
Heavy Atoms424
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006140.55
LogP ≤ 523.44
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1089

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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate 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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate?
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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate (CID 160823692) 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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate.
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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate?
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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate is CCOC(=O)CCn1c2ccc(CNCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2c2c3c(c4c(c21)Cc1ccccc1-4)CNC3=O.CCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCOCCOCCOCCOCCOCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1CCCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12.O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.
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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate?
The InChIKey is SFWKVEWFWCBEEJ-VOFSEFJRSA-N. The full InChI is InChI=1S/C67H98N8O15S.C61H93N7O17S.C59H95ClN8O16S2.C55H91N9O16S2.C28H51N5O6S.C27H35ClFN3O7/c1-2-90-60(79)21-26-75-55-20-19-48(43-51(55)62-63-53(46-72-66(63)80)61-50-14-8-7-13-49(50)44-52(61)65(62)75)45-68-24-27-82-29-31-84-33-35-86-37-39-88-41-42-89-40-38-87-36-34-85-32-30-83-28-25-71-59(78)17-6-4-12-22-69-57(76)16-5-3-11-23-70-58(77)18-10-9-15-56-64-54(47-91-56)73-67(81)74-64;69-49-18-20-53(71)47(41-49)44-68(43-46-11-5-6-12-52(46)70)48-17-19-54(72)50(42-48)60(76)65-24-26-79-28-30-81-32-34-83-36-38-85-40-39-84-37-35-82-33-31-80-29-27-78-25-23-64-58(75)15-4-2-10-21-62-56(73)14-3-1-9-22-63-57(74)16-8-7-13-55-59-51(45-86-55)66-61(77)67-59;60-49-14-9-13-48-47(49)12-10-16-52(48)86(75,76)68-27-11-26-67(28-29-68)57(73)21-20-56(72)64-25-31-78-33-35-80-37-39-82-41-43-84-45-44-83-42-40-81-38-36-79-34-32-77-30-24-63-55(71)18-4-2-8-22-61-53(69)17-3-1-7-23-62-54(70)19-6-5-15-51-58-50(46-85-51)65-59(74)66-58;65-49(13-3-1-7-20-58-50(66)15-6-5-11-47-54-46(43-81-47)63-55(70)64-54)57-19-8-2-4-14-51(67)60-24-26-73-28-30-75-32-34-77-36-38-79-40-41-80-39-37-78-35-33-76-31-29-74-27-25-61-53(69)17-16-52(68)59-22-23-62-82(71,72)48-12-9-10-44-42-56-21-18-45(44)48;1-2-38-19-20-39-18-17-31-26(36)13-6-4-10-15-29-24(34)12-5-3-9-16-30-25(35)14-8-7-11-23-27-22(21-40-23)32-28(37)33-27;1-3-34-6-7-35-8-9-36-10-11-37-12-13-38-14-15-39-26-17-21-24(18-25(26)33-2)30-19-31-27(21)32-20-4-5-23(29)22(28)16-20/h7-8,13-14,19-20,43,54,56,64,68H,2-6,9-12,15-18,21-42,44-47H2,1H3,(H,69,76)(H,70,77)(H,71,78)(H,72,80)(H2,73,74,81);5-6,11-12,17-20,41-42,51,55,59,69-72H,1-4,7-10,13-16,21-40,43-45H2,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H2,66,67,77);9-10,12-14,16,50-51,58H,1-8,11,15,17-46H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H2,65,66,74);9-10,12,18,21,42,46-47,54,62H,1-8,11,13-17,19-20,22-41,43H2,(H,57,65)(H,58,66)(H,59,68)(H,60,67)(H,61,69)(H2,63,64,70);22-23,27H,2-21H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H2,32,33,37);4-5,16-19H,3,6-15H2,1-2H3,(H,30,31,32)/t54-,56-,64-;51-,55-,59-;50-,51-,58-;46-,47-,54-;22-,23-,27-;/m00000./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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate?
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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate has a molecular weight of 6140.55 g/mol, XLogP of 23.44, 245 rotatable bonds, 37 hydrogen bond donors, and 89 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-[[4-[4-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]hexanamide;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-ethoxyethoxy)ethylamino]-6-oxohexyl]hexanamide;N-[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]ethyl]-5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzamide;N'-[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]ethyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]butanediamide;N-(3-chloro-4-fluorophenyl)-6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-methoxyquinazolin-4-amine;ethyl 3-[7-[[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]ethylamino]methyl]-12-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propanoate is sourced from PubChem (CID 160823692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).