(E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane

C276H378N34O64S14 — CID 163591783

IUPAC(E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane
SMILESCCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](NC(=O)/C=C(/SC)C(=O)O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](N3C(=O)C=C(SC)C3=O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CN8C(=O)C=C(SC)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CNC(=O)/C(=C\C(=O)O)SC)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.S.S.S.S
InChIInChI=1S/C74H115N9O18S3.C74H113N9O17S3.C64H72N8O15S2.C64H70N8O14S2.4H2S/c1-17-46(8)66(60(99-13)39-63(88)82-32-22-26-55(82)68(100-14)48(10)57(84)35-47(9)67(89)50-23-19-18-20-24-50)80(11)71(92)54(43(2)3)38-59(86)65(45(6)7)81(12)74(96)101-42-49-27-29-52(30-28-49)78-69(90)51(25-21-31-76-73(75)95)36-58(85)64(44(4)5)79-70(91)56-37-53(41-83(56)104(97,98)34-33-102-15)77-62(87)40-61(103-16)72(93)94;1-17-46(8)66(60(98-13)39-62(87)81-32-22-26-55(81)68(99-14)48(10)57(84)35-47(9)67(89)50-23-19-18-20-24-50)79(11)71(92)54(43(2)3)38-59(86)65(45(6)7)80(12)74(95)100-42-49-27-29-52(30-28-49)77-69(90)51(25-21-31-76-73(75)94)36-58(85)64(44(4)5)78-70(91)56-37-53(41-82(56)103(96,97)34-33-101-15)83-63(88)40-61(102-16)72(83)93;1-36(2)60(70-57(74)34-87-46(30-67-58(75)35-88-7)31-68-62(79)56(89-8)27-59(76)77)51(73)20-37(3)61(78)69-42-14-10-38(11-15-42)40-21-43-28-65-49-25-54(52(83-5)23-47(49)63(80)71(43)32-40)85-18-9-19-86-55-26-50-48(24-53(55)84-6)64(81)72-33-41(22-44(72)29-66-50)39-12-16-45(82-4)17-13-39;1-36(2)60(69-57(74)34-86-46(30-67-58(75)35-87-7)33-72-59(76)27-56(88-8)64(72)80)51(73)20-37(3)61(77)68-42-14-10-38(11-15-42)40-21-43-28-65-49-25-54(52(82-5)23-47(49)62(78)70(43)31-40)84-18-9-19-85-55-26-50-48(24-53(55)83-6)63(79)71-32-41(22-44(71)29-66-50)39-12-16-45(81-4)17-13-39;;;;/h18-20,23-24,27-30,40,43-48,51,53-56,60,64-68,89H,17,21-22,25-26,31-39,41-42H2,1-16H3,(H,77,87)(H,78,90)(H,79,91)(H,93,94)(H3,75,76,95);18-20,23-24,27-30,40,43-48,51,53-56,60,64-68,89H,17,21-22,25-26,31-39,41-42H2,1-16H3,(H,77,90)(H,78,91)(H3,75,76,94);10-17,23-29,32-33,36-37,43-44,46,60H,9,18-22,30-31,34-35H2,1-8H3,(H,67,75)(H,68,79)(H,69,78)(H,70,74)(H,76,77);10-17,23-29,31-32,36-37,43-44,46,60H,9,18-22,30,33-35H2,1-8H3,(H,67,75)(H,68,77)(H,69,74);4*1H2/b61-40+;;56-27+;;;;;/t46?,47-,48-,51?,53-,54-,55-,56-,60?,64-,65-,66-,67+,68+;46?,47-,48-,51+,53-,54-,55-,56-,60?,64-,65-,66-,67+,68+;2*37-,43+,44+,46?,60+;;;;/m0011..../s1
InChIKeyGQCDXAUVRMGANY-RJQDBBJOSA-N
MW5645.17 g/mol
LogP30.66
Rot. Bonds144

About (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane

(E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane (PubChem CID 163591783) has the molecular formula C276H378N34O64S14 and a molecular weight of 5645.17 g/mol. Its IUPAC name is (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane.

Molecular Properties

Compound Name(E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane
PubChem CID163591783
Molecular FormulaC276H378N34O64S14
Molecular Weight5645.17 g/mol
Exact Mass5640.35
IUPAC Name(E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane
SMILESCCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](NC(=O)/C=C(/SC)C(=O)O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](N3C(=O)C=C(SC)C3=O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CN8C(=O)C=C(SC)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CNC(=O)/C(=C\C(=O)O)SC)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.S.S.S.S
InChIInChI=1S/C74H115N9O18S3.C74H113N9O17S3.C64H72N8O15S2.C64H70N8O14S2.4H2S/c1-17-46(8)66(60(99-13)39-63(88)82-32-22-26-55(82)68(100-14)48(10)57(84)35-47(9)67(89)50-23-19-18-20-24-50)80(11)71(92)54(43(2)3)38-59(86)65(45(6)7)81(12)74(96)101-42-49-27-29-52(30-28-49)78-69(90)51(25-21-31-76-73(75)95)36-58(85)64(44(4)5)79-70(91)56-37-53(41-83(56)104(97,98)34-33-102-15)77-62(87)40-61(103-16)72(93)94;1-17-46(8)66(60(98-13)39-62(87)81-32-22-26-55(81)68(99-14)48(10)57(84)35-47(9)67(89)50-23-19-18-20-24-50)79(11)71(92)54(43(2)3)38-59(86)65(45(6)7)80(12)74(95)100-42-49-27-29-52(30-28-49)77-69(90)51(25-21-31-76-73(75)94)36-58(85)64(44(4)5)78-70(91)56-37-53(41-82(56)103(96,97)34-33-101-15)83-63(88)40-61(102-16)72(83)93;1-36(2)60(70-57(74)34-87-46(30-67-58(75)35-88-7)31-68-62(79)56(89-8)27-59(76)77)51(73)20-37(3)61(78)69-42-14-10-38(11-15-42)40-21-43-28-65-49-25-54(52(83-5)23-47(49)63(80)71(43)32-40)85-18-9-19-86-55-26-50-48(24-53(55)84-6)64(81)72-33-41(22-44(72)29-66-50)39-12-16-45(82-4)17-13-39;1-36(2)60(69-57(74)34-86-46(30-67-58(75)35-87-7)33-72-59(76)27-56(88-8)64(72)80)51(73)20-37(3)61(77)68-42-14-10-38(11-15-42)40-21-43-28-65-49-25-54(52(82-5)23-47(49)62(78)70(43)31-40)84-18-9-19-85-55-26-50-48(24-53(55)83-6)63(79)71-32-41(22-44(71)29-66-50)39-12-16-45(81-4)17-13-39;;;;/h18-20,23-24,27-30,40,43-48,51,53-56,60,64-68,89H,17,21-22,25-26,31-39,41-42H2,1-16H3,(H,77,87)(H,78,90)(H,79,91)(H,93,94)(H3,75,76,95);18-20,23-24,27-30,40,43-48,51,53-56,60,64-68,89H,17,21-22,25-26,31-39,41-42H2,1-16H3,(H,77,90)(H,78,91)(H3,75,76,94);10-17,23-29,32-33,36-37,43-44,46,60H,9,18-22,30-31,34-35H2,1-8H3,(H,67,75)(H,68,79)(H,69,78)(H,70,74)(H,76,77);10-17,23-29,31-32,36-37,43-44,46,60H,9,18-22,30,33-35H2,1-8H3,(H,67,75)(H,68,77)(H,69,74);4*1H2/b61-40+;;56-27+;;;;;/t46?,47-,48-,51?,53-,54-,55-,56-,60?,64-,65-,66-,67+,68+;46?,47-,48-,51+,53-,54-,55-,56-,60?,64-,65-,66-,67+,68+;2*37-,43+,44+,46?,60+;;;;/m0011..../s1
InChIKeyGQCDXAUVRMGANY-RJQDBBJOSA-N
XLogP30.66
TPSA1279.26 Ų
H-Bond Donors20
H-Bond Acceptors74
Rotatable Bonds144
Heavy Atoms388
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005645.17
LogP ≤ 530.66
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1074

Analyze (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane
CID 163752175
[4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 163430099
[4-[[(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 162143710
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158915703
[4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 163475079
[4-[[(2R,5S)-5-[[2-[2-(11-amino-4,10-dioxoundecoxy)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158833969
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[(3S,6S)-2,6,7-trimethyl-4-oxooctan-3-yl]carbamate;N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 159240895
(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide
CID 160866318
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxooctanoylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159408824
[4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159300681
(2R,5R,6R)-6-[(2S)-1-acetylpyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[(3S,6S)-2,6,7-trimethyl-4-oxooctan-3-yl]carbamate;N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 158342104
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 162140148

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane?
The IUPAC name of (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane (CID 163591783) is (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane.
What is the SMILES notation for (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane?
The canonical SMILES for (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane is CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](NC(=O)/C=C(/SC)C(=O)O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](N3C(=O)C=C(SC)C3=O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CN8C(=O)C=C(SC)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CNC(=O)/C(=C\C(=O)O)SC)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.S.S.S.S.
What is the InChIKey of (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane?
The InChIKey is GQCDXAUVRMGANY-RJQDBBJOSA-N. The full InChI is InChI=1S/C74H115N9O18S3.C74H113N9O17S3.C64H72N8O15S2.C64H70N8O14S2.4H2S/c1-17-46(8)66(60(99-13)39-63(88)82-32-22-26-55(82)68(100-14)48(10)57(84)35-47(9)67(89)50-23-19-18-20-24-50)80(11)71(92)54(43(2)3)38-59(86)65(45(6)7)81(12)74(96)101-42-49-27-29-52(30-28-49)78-69(90)51(25-21-31-76-73(75)95)36-58(85)64(44(4)5)79-70(91)56-37-53(41-83(56)104(97,98)34-33-102-15)77-62(87)40-61(103-16)72(93)94;1-17-46(8)66(60(98-13)39-62(87)81-32-22-26-55(81)68(99-14)48(10)57(84)35-47(9)67(89)50-23-19-18-20-24-50)79(11)71(92)54(43(2)3)38-59(86)65(45(6)7)80(12)74(95)100-42-49-27-29-52(30-28-49)77-69(90)51(25-21-31-76-73(75)94)36-58(85)64(44(4)5)78-70(91)56-37-53(41-82(56)103(96,97)34-33-101-15)83-63(88)40-61(102-16)72(83)93;1-36(2)60(70-57(74)34-87-46(30-67-58(75)35-88-7)31-68-62(79)56(89-8)27-59(76)77)51(73)20-37(3)61(78)69-42-14-10-38(11-15-42)40-21-43-28-65-49-25-54(52(83-5)23-47(49)63(80)71(43)32-40)85-18-9-19-86-55-26-50-48(24-53(55)84-6)64(81)72-33-41(22-44(72)29-66-50)39-12-16-45(82-4)17-13-39;1-36(2)60(69-57(74)34-86-46(30-67-58(75)35-87-7)33-72-59(76)27-56(88-8)64(72)80)51(73)20-37(3)61(77)68-42-14-10-38(11-15-42)40-21-43-28-65-49-25-54(52(82-5)23-47(49)62(78)70(43)31-40)84-18-9-19-85-55-26-50-48(24-53(55)83-6)63(79)71-32-41(22-44(71)29-66-50)39-12-16-45(81-4)17-13-39;;;;/h18-20,23-24,27-30,40,43-48,51,53-56,60,64-68,89H,17,21-22,25-26,31-39,41-42H2,1-16H3,(H,77,87)(H,78,90)(H,79,91)(H,93,94)(H3,75,76,95);18-20,23-24,27-30,40,43-48,51,53-56,60,64-68,89H,17,21-22,25-26,31-39,41-42H2,1-16H3,(H,77,90)(H,78,91)(H3,75,76,94);10-17,23-29,32-33,36-37,43-44,46,60H,9,18-22,30-31,34-35H2,1-8H3,(H,67,75)(H,68,79)(H,69,78)(H,70,74)(H,76,77);10-17,23-29,31-32,36-37,43-44,46,60H,9,18-22,30,33-35H2,1-8H3,(H,67,75)(H,68,77)(H,69,74);4*1H2/b61-40+;;56-27+;;;;;/t46?,47-,48-,51?,53-,54-,55-,56-,60?,64-,65-,66-,67+,68+;46?,47-,48-,51+,53-,54-,55-,56-,60?,64-,65-,66-,67+,68+;2*37-,43+,44+,46?,60+;;;;/m0011..../s1.
What are the key properties of (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane?
(E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane has a molecular weight of 5645.17 g/mol, XLogP of 30.66, 144 rotatable bonds, 20 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[2-[[(3S,6R)-7-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]amino]-3-methylsulfanyl-4-oxobut-2-enoic acid;(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-5-[[2-[1-[(2-methylsulfanylacetyl)amino]-3-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yl]oxyacetyl]amino]-4-oxoheptanamide;(E)-4-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]amino]-2-methylsulfanyl-4-oxobut-2-enoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2S,4S)-4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-1-(2-methylsulfanylethylsulfonyl)pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;sulfane is sourced from PubChem (CID 163591783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).