(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C228H296IN23O47Si3 — CID 159216422

IUPAC(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)C(=O)[C@@H](NC(=O)C(C)NCc1ccc(COC(=O)N2c3cc(O)c(C)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@@H]3[C@@H](C)N4C(=O)OCc3ccc(CC)cc3)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@@H]3[C@@H](O)N4C(=O)OCc3ccc(CN[C@@H](C)C(=O)N[C@H](C(C)=O)C(C)C)cc3)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O.C=CCOC(=O)N1c2cc(OCCCCI)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C=N3)N(C(=O)OCc1ccc(CNC(C)C(=O)C(=O)[C@@H](NN)C(C)C)cc1)[C@H](O)[C@H]1CC(C)=CN1C2=O
InChIInChI=1S/C55H68N6O13.C54H70N4O10Si.C50H61N7O10.C41H56N4O9Si.C28H41IN2O5Si/c1-10-18-73-54(68)60-41-25-45(34(6)23-39(41)50(64)58-28-32(4)21-43(58)52(60)66)71-19-12-11-13-20-72-47-26-42-40(24-46(47)70-9)51(65)59-29-33(5)22-44(59)53(67)61(42)55(69)74-30-38-16-14-37(15-17-38)27-56-35(7)49(63)57-48(31(2)3)36(8)62;1-13-22-66-53(62)58-44-29-46(36(5)27-40(44)49(59)56-32-35(4)26-45(56)51(58)68-69(11,12)54(7,8)9)64-23-16-15-17-24-65-48-30-43-41(28-47(48)63-10)50(60)55-31-34(3)25-42(55)37(6)57(43)52(61)67-33-39-20-18-38(14-2)19-21-39;1-28(2)44(54-51)46(59)45(58)32(6)52-23-33-11-13-34(14-12-33)27-67-50(63)57-39-22-43(42(64-7)20-37(39)48(61)56-26-30(4)18-40(56)49(57)62)66-16-10-8-9-15-65-41-21-38-36(19-31(41)5)47(60)55-25-29(3)17-35(55)24-53-38;1-12-17-52-39(50)35(47)34(24(2)3)43-36(48)27(6)42-21-28-13-15-29(16-14-28)23-53-40(51)45-31-20-33(46)26(5)19-30(31)37(49)44-22-25(4)18-32(44)38(45)54-55(10,11)41(7,8)9;1-9-13-35-27(33)31-22-17-24(34-14-11-10-12-29)20(3)16-21(22)25(32)30-18-19(2)15-23(30)26(31)36-37(7,8)28(4,5)6/h10,14-17,23-26,28-29,31,35,43-44,48,52-53,56,66-67H,1,11-13,18-22,27,30H2,2-9H3,(H,57,63);13,18-21,27-32,37,42,45,51H,1,14-17,22-26,33H2,2-12H3;11-14,19-22,24-26,28,32,35,40,44,49,52,54,62H,8-10,15-18,23,27,51H2,1-7H3;12-16,19-20,22,24,27,32,34,38,42,46H,1,17-18,21,23H2,2-11H3,(H,43,48);9,16-18,23,26H,1,10-15H2,2-8H3/t35-,43-,44+,48-,52-,53+;37-,42-,45+,51+;32?,35-,40+,44-,49+;27?,32-,34-,38-;23-,26-/m01000/s1
InChIKeyKRDAGBKXSXFVDQ-XJUUCAOSSA-N
MW4322.15 g/mol
LogP38.08
Rot. Bonds78

About (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159216422) has the molecular formula C228H296IN23O47Si3 and a molecular weight of 4322.15 g/mol. Its IUPAC name is (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID159216422
Molecular FormulaC228H296IN23O47Si3
Molecular Weight4322.15 g/mol
Exact Mass4318.98
IUPAC Name(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)C(=O)[C@@H](NC(=O)C(C)NCc1ccc(COC(=O)N2c3cc(O)c(C)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@@H]3[C@@H](C)N4C(=O)OCc3ccc(CC)cc3)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@@H]3[C@@H](O)N4C(=O)OCc3ccc(CN[C@@H](C)C(=O)N[C@H](C(C)=O)C(C)C)cc3)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O.C=CCOC(=O)N1c2cc(OCCCCI)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C=N3)N(C(=O)OCc1ccc(CNC(C)C(=O)C(=O)[C@@H](NN)C(C)C)cc1)[C@H](O)[C@H]1CC(C)=CN1C2=O
InChIInChI=1S/C55H68N6O13.C54H70N4O10Si.C50H61N7O10.C41H56N4O9Si.C28H41IN2O5Si/c1-10-18-73-54(68)60-41-25-45(34(6)23-39(41)50(64)58-28-32(4)21-43(58)52(60)66)71-19-12-11-13-20-72-47-26-42-40(24-46(47)70-9)51(65)59-29-33(5)22-44(59)53(67)61(42)55(69)74-30-38-16-14-37(15-17-38)27-56-35(7)49(63)57-48(31(2)3)36(8)62;1-13-22-66-53(62)58-44-29-46(36(5)27-40(44)49(59)56-32-35(4)26-45(56)51(58)68-69(11,12)54(7,8)9)64-23-16-15-17-24-65-48-30-43-41(28-47(48)63-10)50(60)55-31-34(3)25-42(55)37(6)57(43)52(61)67-33-39-20-18-38(14-2)19-21-39;1-28(2)44(54-51)46(59)45(58)32(6)52-23-33-11-13-34(14-12-33)27-67-50(63)57-39-22-43(42(64-7)20-37(39)48(61)56-26-30(4)18-40(56)49(57)62)66-16-10-8-9-15-65-41-21-38-36(19-31(41)5)47(60)55-25-29(3)17-35(55)24-53-38;1-12-17-52-39(50)35(47)34(24(2)3)43-36(48)27(6)42-21-28-13-15-29(16-14-28)23-53-40(51)45-31-20-33(46)26(5)19-30(31)37(49)44-22-25(4)18-32(44)38(45)54-55(10,11)41(7,8)9;1-9-13-35-27(33)31-22-17-24(34-14-11-10-12-29)20(3)16-21(22)25(32)30-18-19(2)15-23(30)26(31)36-37(7,8)28(4,5)6/h10,14-17,23-26,28-29,31,35,43-44,48,52-53,56,66-67H,1,11-13,18-22,27,30H2,2-9H3,(H,57,63);13,18-21,27-32,37,42,45,51H,1,14-17,22-26,33H2,2-12H3;11-14,19-22,24-26,28,32,35,40,44,49,52,54,62H,8-10,15-18,23,27,51H2,1-7H3;12-16,19-20,22,24,27,32,34,38,42,46H,1,17-18,21,23H2,2-11H3,(H,43,48);9,16-18,23,26H,1,10-15H2,2-8H3/t35-,43-,44+,48-,52-,53+;37-,42-,45+,51+;32?,35-,40+,44-,49+;27?,32-,34-,38-;23-,26-/m01000/s1
InChIKeyKRDAGBKXSXFVDQ-XJUUCAOSSA-N
XLogP38.08
TPSA809.45 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds78
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004322.15
LogP ≤ 538.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Analyze (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[3-(4-ethylphenyl)propanoyl]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[3-(4-ethylphenyl)propanoyl]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 158907384
[4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 158973458
[4-[[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157178425
6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 90115823
[4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen
CID 161386186
[4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 138489442
[4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157254328
[4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 164837320
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclononyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 129308696
[4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 155107134
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 121370923
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 135217704

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159216422) is (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)C(=O)[C@@H](NC(=O)C(C)NCc1ccc(COC(=O)N2c3cc(O)c(C)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@@H]3[C@@H](C)N4C(=O)OCc3ccc(CC)cc3)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@@H]3[C@@H](O)N4C(=O)OCc3ccc(CN[C@@H](C)C(=O)N[C@H](C(C)=O)C(C)C)cc3)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O.C=CCOC(=O)N1c2cc(OCCCCI)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C=N3)N(C(=O)OCc1ccc(CNC(C)C(=O)C(=O)[C@@H](NN)C(C)C)cc1)[C@H](O)[C@H]1CC(C)=CN1C2=O.
What is the InChIKey of (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is KRDAGBKXSXFVDQ-XJUUCAOSSA-N. The full InChI is InChI=1S/C55H68N6O13.C54H70N4O10Si.C50H61N7O10.C41H56N4O9Si.C28H41IN2O5Si/c1-10-18-73-54(68)60-41-25-45(34(6)23-39(41)50(64)58-28-32(4)21-43(58)52(60)66)71-19-12-11-13-20-72-47-26-42-40(24-46(47)70-9)51(65)59-29-33(5)22-44(59)53(67)61(42)55(69)74-30-38-16-14-37(15-17-38)27-56-35(7)49(63)57-48(31(2)3)36(8)62;1-13-22-66-53(62)58-44-29-46(36(5)27-40(44)49(59)56-32-35(4)26-45(56)51(58)68-69(11,12)54(7,8)9)64-23-16-15-17-24-65-48-30-43-41(28-47(48)63-10)50(60)55-31-34(3)25-42(55)37(6)57(43)52(61)67-33-39-20-18-38(14-2)19-21-39;1-28(2)44(54-51)46(59)45(58)32(6)52-23-33-11-13-34(14-12-33)27-67-50(63)57-39-22-43(42(64-7)20-37(39)48(61)56-26-30(4)18-40(56)49(57)62)66-16-10-8-9-15-65-41-21-38-36(19-31(41)5)47(60)55-25-29(3)17-35(55)24-53-38;1-12-17-52-39(50)35(47)34(24(2)3)43-36(48)27(6)42-21-28-13-15-29(16-14-28)23-53-40(51)45-31-20-33(46)26(5)19-30(31)37(49)44-22-25(4)18-32(44)38(45)54-55(10,11)41(7,8)9;1-9-13-35-27(33)31-22-17-24(34-14-11-10-12-29)20(3)16-21(22)25(32)30-18-19(2)15-23(30)26(31)36-37(7,8)28(4,5)6/h10,14-17,23-26,28-29,31,35,43-44,48,52-53,56,66-67H,1,11-13,18-22,27,30H2,2-9H3,(H,57,63);13,18-21,27-32,37,42,45,51H,1,14-17,22-26,33H2,2-12H3;11-14,19-22,24-26,28,32,35,40,44,49,52,54,62H,8-10,15-18,23,27,51H2,1-7H3;12-16,19-20,22,24,27,32,34,38,42,46H,1,17-18,21,23H2,2-11H3,(H,43,48);9,16-18,23,26H,1,10-15H2,2-8H3/t35-,43-,44+,48-,52-,53+;37-,42-,45+,51+;32?,35-,40+,44-,49+;27?,32-,34-,38-;23-,26-/m01000/s1.
What are the key properties of (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
(4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 4322.15 g/mol, XLogP of 38.08, 78 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(5S)-5-hydrazinyl-6-methyl-3,4-dioxoheptan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[1-[[(3S)-4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[[[(2S)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6R,6aR)-3-[5-[[(6S,6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodobutoxy)-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159216422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).