(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate

C253H320N30O56S3 — CID 160529876

IUPAC(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate
SMILESC/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)O)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CC(C)(C)S)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CC(C)(C)SSC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C52H66N6O12.C51H66N6O10S2.2C50H62N6O12.C50H64N6O10S/c1-7-35-21-39-29-53-44-27-48(46(63-5)25-42(44)51(60)57(39)31-35)69-33-37-23-41(68-16-14-56(12-10-11-50(59)67-9-3)13-15-65-19-20-66-18-17-62-4)24-38(55-37)34-70-49-28-45-43(26-47(49)64-6)52(61)58-32-36(8-2)22-40(58)30-54-45;1-9-34-19-38-27-52-43-25-47(45(61-6)23-41(43)49(58)56(38)29-34)66-31-36-21-40(65-14-12-55(33-51(3,4)69-68-8)11-13-63-17-18-64-16-15-60-5)22-37(54-36)32-67-48-26-44-42(24-46(48)62-7)50(59)57-30-35(10-2)20-39(57)28-53-44;1-7-33-19-37-27-51-42-25-46(44(61-4)23-40(42)49(58)55(37)29-33)67-31-35-21-39(66-14-12-54(10-9-48(57)63-6)11-13-64-17-18-65-16-15-60-3)22-36(53-35)32-68-47-26-43-41(24-45(47)62-5)50(59)56-30-34(8-2)20-38(56)28-52-43;1-6-33-19-37-27-51-42-25-46(44(62-4)23-40(42)49(59)55(37)29-33)67-31-35-21-39(66-14-12-54(10-8-9-48(57)58)11-13-64-17-18-65-16-15-61-3)22-36(53-35)32-68-47-26-43-41(24-45(47)63-5)50(60)56-30-34(7-2)20-38(56)28-52-43;1-8-33-18-37-26-51-42-24-46(44(60-6)22-40(42)48(57)55(37)28-33)65-30-35-20-39(64-13-11-54(32-50(3,4)67)10-12-62-16-17-63-15-14-59-5)21-36(53-35)31-66-47-25-43-41(23-45(47)61-7)49(58)56-29-34(9-2)19-38(56)27-52-43/h7-8,23-30,39-40H,9-22,31-34H2,1-6H3;9-10,21-28,38-39H,11-20,29-33H2,1-8H3;7-8,21-28,37-38H,9-20,29-32H2,1-6H3;6-7,21-28,37-38H,8-20,29-32H2,1-5H3,(H,57,58);8-9,20-27,37-38,67H,10-19,28-32H2,1-7H3/b35-7+,36-8+;34-9+,35-10+;33-7+,34-8+;33-6+,34-7+;33-8+,34-9+/t39-,40-;38-,39-;3*37-,38-/m00000/s1
InChIKeyQVKAWFBREUDDOH-WEUKRVKCSA-N
MW4773.70 g/mol
LogP34.12
Rot. Bonds123

About (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate

(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate (PubChem CID 160529876) has the molecular formula C253H320N30O56S3 and a molecular weight of 4773.70 g/mol. Its IUPAC name is (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate.

Molecular Properties

Compound Name(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate
PubChem CID160529876
Molecular FormulaC253H320N30O56S3
Molecular Weight4773.70 g/mol
Exact Mass4770.23
IUPAC Name(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate
SMILESC/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)O)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CC(C)(C)S)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CC(C)(C)SSC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C52H66N6O12.C51H66N6O10S2.2C50H62N6O12.C50H64N6O10S/c1-7-35-21-39-29-53-44-27-48(46(63-5)25-42(44)51(60)57(39)31-35)69-33-37-23-41(68-16-14-56(12-10-11-50(59)67-9-3)13-15-65-19-20-66-18-17-62-4)24-38(55-37)34-70-49-28-45-43(26-47(49)64-6)52(61)58-32-36(8-2)22-40(58)30-54-45;1-9-34-19-38-27-52-43-25-47(45(61-6)23-41(43)49(58)56(38)29-34)66-31-36-21-40(65-14-12-55(33-51(3,4)69-68-8)11-13-63-17-18-64-16-15-60-5)22-37(54-36)32-67-48-26-44-42(24-46(48)62-7)50(59)57-30-35(10-2)20-39(57)28-53-44;1-7-33-19-37-27-51-42-25-46(44(61-4)23-40(42)49(58)55(37)29-33)67-31-35-21-39(66-14-12-54(10-9-48(57)63-6)11-13-64-17-18-65-16-15-60-3)22-36(53-35)32-68-47-26-43-41(24-45(47)62-5)50(59)56-30-34(8-2)20-38(56)28-52-43;1-6-33-19-37-27-51-42-25-46(44(62-4)23-40(42)49(59)55(37)29-33)67-31-35-21-39(66-14-12-54(10-8-9-48(57)58)11-13-64-17-18-65-16-15-61-3)22-36(53-35)32-68-47-26-43-41(24-45(47)63-5)50(60)56-30-34(7-2)20-38(56)28-52-43;1-8-33-18-37-26-51-42-24-46(44(60-6)22-40(42)48(57)55(37)28-33)65-30-35-20-39(64-13-11-54(32-50(3,4)67)10-12-62-16-17-63-15-14-59-5)21-36(53-35)31-66-47-25-43-41(23-45(47)61-7)49(58)56-29-34(9-2)19-38(56)27-52-43/h7-8,23-30,39-40H,9-22,31-34H2,1-6H3;9-10,21-28,38-39H,11-20,29-33H2,1-8H3;7-8,21-28,37-38H,9-20,29-32H2,1-6H3;6-7,21-28,37-38H,8-20,29-32H2,1-5H3,(H,57,58);8-9,20-27,37-38,67H,10-19,28-32H2,1-7H3/b35-7+,36-8+;34-9+,35-10+;33-7+,34-8+;33-6+,34-7+;33-8+,34-9+/t39-,40-;38-,39-;3*37-,38-/m00000/s1
InChIKeyQVKAWFBREUDDOH-WEUKRVKCSA-N
XLogP34.12
TPSA866.45 Ų
H-Bond Donors2
H-Bond Acceptors78
Rotatable Bonds123
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004773.70
LogP ≤ 534.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1078

Analyze (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate with MolForge

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Related Compounds

4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid
CID 129170498
8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123601916
ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate
CID 129170397
methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate
CID 123784084
8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123721665
methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate
CID 91543911
4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid
CID 163625199
methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158205395
N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide
CID 123924232
N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-(methylamino)-N-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethyl]propanamide
CID 129170569
2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 123747633
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 154009458

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate?
The IUPAC name of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate (CID 160529876) is (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate.
What is the SMILES notation for (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate?
The canonical SMILES for (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)O)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CC(C)(C)S)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CC(C)(C)SSC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate?
The InChIKey is QVKAWFBREUDDOH-WEUKRVKCSA-N. The full InChI is InChI=1S/C52H66N6O12.C51H66N6O10S2.2C50H62N6O12.C50H64N6O10S/c1-7-35-21-39-29-53-44-27-48(46(63-5)25-42(44)51(60)57(39)31-35)69-33-37-23-41(68-16-14-56(12-10-11-50(59)67-9-3)13-15-65-19-20-66-18-17-62-4)24-38(55-37)34-70-49-28-45-43(26-47(49)64-6)52(61)58-32-36(8-2)22-40(58)30-54-45;1-9-34-19-38-27-52-43-25-47(45(61-6)23-41(43)49(58)56(38)29-34)66-31-36-21-40(65-14-12-55(33-51(3,4)69-68-8)11-13-63-17-18-64-16-15-60-5)22-37(54-36)32-67-48-26-44-42(24-46(48)62-7)50(59)57-30-35(10-2)20-39(57)28-53-44;1-7-33-19-37-27-51-42-25-46(44(61-4)23-40(42)49(58)55(37)29-33)67-31-35-21-39(66-14-12-54(10-9-48(57)63-6)11-13-64-17-18-65-16-15-60-3)22-36(53-35)32-68-47-26-43-41(24-45(47)62-5)50(59)56-30-34(8-2)20-38(56)28-52-43;1-6-33-19-37-27-51-42-25-46(44(62-4)23-40(42)49(59)55(37)29-33)67-31-35-21-39(66-14-12-54(10-8-9-48(57)58)11-13-64-17-18-65-16-15-61-3)22-36(53-35)32-68-47-26-43-41(24-45(47)63-5)50(60)56-30-34(7-2)20-38(56)28-52-43;1-8-33-18-37-26-51-42-24-46(44(60-6)22-40(42)48(57)55(37)28-33)65-30-35-20-39(64-13-11-54(32-50(3,4)67)10-12-62-16-17-63-15-14-59-5)21-36(53-35)31-66-47-25-43-41(23-45(47)61-7)49(58)56-29-34(9-2)19-38(56)27-52-43/h7-8,23-30,39-40H,9-22,31-34H2,1-6H3;9-10,21-28,38-39H,11-20,29-33H2,1-8H3;7-8,21-28,37-38H,9-20,29-32H2,1-6H3;6-7,21-28,37-38H,8-20,29-32H2,1-5H3,(H,57,58);8-9,20-27,37-38,67H,10-19,28-32H2,1-7H3/b35-7+,36-8+;34-9+,35-10+;33-7+,34-8+;33-6+,34-7+;33-8+,34-9+/t39-,40-;38-,39-;3*37-,38-/m00000/s1.
What are the key properties of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate?
(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate has a molecular weight of 4773.70 g/mol, XLogP of 34.12, 123 rotatable bonds, 2 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid;ethyl 4-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate;methyl 3-[2-[[2,6-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propanoate is sourced from PubChem (CID 160529876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).