3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C231H255Cl18N19O54Si3 — CID 161003851

About 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 161003851) has the molecular formula C231H255Cl18N19O54Si3 and a molecular weight of 4884.07 g/mol. Its IUPAC name is 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 161003851
• Molecular Formula: C231H255Cl18N19O54Si3
• Molecular Weight: 4884.07 g/mol
• Exact Mass: 4872.15
• IUPAC Name: 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCN)cc7)CC5C(O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)C(C)C3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCN)cc7)CC5C=N6)cc4N=CC3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCN8C(=O)c9ccccc9C8=O)cc7)CC5[C@@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C)C3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCO)cc7)CC5C(O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)C(C)C3C2)cc1
• InChI: InChI=1S/C67H71Cl6N5O16Si.C59H69Cl6N5O14Si.C59H68Cl6N4O15Si.C46H47N5O9/c1-39-50-29-42(40-15-19-44(85-5)20-16-40)35-75(50)60(81)48-31-54(86-6)56(33-51(48)77(39)63(83)92-37-66(68,69)70)90-24-12-25-91-57-34-52-49(32-55(57)87-7)61(82)76-36-43(30-53(76)62(94-95(8,9)65(2,3)4)78(52)64(84)93-38-67(71,72)73)41-17-21-45(22-18-41)89-28-27-88-26-23-74-58(79)46-13-10-11-14-47(46)59(74)80;1-35-44-25-38(36-11-15-40(75-5)16-12-36)31-67(44)52(71)42-27-48(76-6)50(29-45(42)69(35)55(73)82-33-58(60,61)62)80-20-10-21-81-51-30-46-43(28-49(51)77-7)53(72)68-32-39(37-13-17-41(18-14-37)79-24-23-78-22-19-66)26-47(68)54(84-85(8,9)57(2,3)4)70(46)56(74)83-34-59(63,64)65;1-35-44-25-38(36-11-15-40(75-5)16-12-36)31-66(44)52(71)42-27-48(76-6)50(29-45(42)68(35)55(73)82-33-58(60,61)62)80-20-10-21-81-51-30-46-43(28-49(51)77-7)53(72)67-32-39(37-13-17-41(18-14-37)79-24-23-78-22-19-70)26-47(67)54(84-85(8,9)57(2,3)4)69(46)56(74)83-34-59(63,64)65;1-54-35-9-5-29(6-10-35)31-19-33-25-48-39-23-43(41(55-2)21-37(39)45(52)50(33)27-31)59-14-4-15-60-44-24-40-38(22-42(44)56-3)46(53)51-28-32(20-34(51)26-49-40)30-7-11-36(12-8-30)58-18-17-57-16-13-47/h10-11,13-22,31-36,39,50,53,62H,12,23-30,37-38H2,1-9H3;11-18,27-32,35,44,47,54H,10,19-26,33-34,66H2,1-9H3;11-18,27-32,35,44,47,54,70H,10,19-26,33-34H2,1-9H3;5-12,21-28,33-34H,4,13-20,47H2,1-3H3/t39-,50?,53?,62-;;;/m1.../s1
• InChIKey: TWGBDKULKQTFTH-OUNZQGPRSA-N
• XLogP: 46.68
• TPSA: 760.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 58
• Rotatable Bonds: 81
• Heavy Atoms: 325
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4884.07
LogP ≤ 5	46.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	58

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 161003851) is 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCN)cc7)CC5C(O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)C(C)C3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCN)cc7)CC5C=N6)cc4N=CC3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCN8C(=O)c9ccccc9C8=O)cc7)CC5[C@@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C)C3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCO)cc7)CC5C(O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)C(C)C3C2)cc1.

What is the InChIKey of 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is TWGBDKULKQTFTH-OUNZQGPRSA-N. The full InChI is InChI=1S/C67H71Cl6N5O16Si.C59H69Cl6N5O14Si.C59H68Cl6N4O15Si.C46H47N5O9/c1-39-50-29-42(40-15-19-44(85-5)20-16-40)35-75(50)60(81)48-31-54(86-6)56(33-51(48)77(39)63(83)92-37-66(68,69)70)90-24-12-25-91-57-34-52-49(32-55(57)87-7)61(82)76-36-43(30-53(76)62(94-95(8,9)65(2,3)4)78(52)64(84)93-38-67(71,72)73)41-17-21-45(22-18-41)89-28-27-88-26-23-74-58(79)46-13-10-11-14-47(46)59(74)80;1-35-44-25-38(36-11-15-40(75-5)16-12-36)31-67(44)52(71)42-27-48(76-6)50(29-45(42)69(35)55(73)82-33-58(60,61)62)80-20-10-21-81-51-30-46-43(28-49(51)77-7)53(72)68-32-39(37-13-17-41(18-14-37)79-24-23-78-22-19-66)26-47(68)54(84-85(8,9)57(2,3)4)70(46)56(74)83-34-59(63,64)65;1-35-44-25-38(36-11-15-40(75-5)16-12-36)31-66(44)52(71)42-27-48(76-6)50(29-45(42)68(35)55(73)82-33-58(60,61)62)80-20-10-21-81-51-30-46-43(28-49(51)77-7)53(72)67-32-39(37-13-17-41(18-14-37)79-24-23-78-22-19-70)26-47(67)54(84-85(8,9)57(2,3)4)69(46)56(74)83-34-59(63,64)65;1-54-35-9-5-29(6-10-35)31-19-33-25-48-39-23-43(41(55-2)21-37(39)45(52)50(33)27-31)59-14-4-15-60-44-24-40-38(22-42(44)56-3)46(53)51-28-32(20-34(51)26-49-40)30-7-11-36(12-8-30)58-18-17-57-16-13-47/h10-11,13-22,31-36,39,50,53,62H,12,23-30,37-38H2,1-9H3;11-18,27-32,35,44,47,54H,10,19-26,33-34,66H2,1-9H3;11-18,27-32,35,44,47,54,70H,10,19-26,33-34H2,1-9H3;5-12,21-28,33-34H,4,13-20,47H2,1-3H3/t39-,50?,53?,62-;;;/m1.../s1.

What are the key properties of 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 4884.07 g/mol, XLogP of 46.68, 81 rotatable bonds, 3 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;2,2,2-trichloroethyl 3-[3-[[8-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl 3-[3-[[6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 161003851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).