3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C330H387N31O76 — CID 162034656

IUPAC3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CCC[C@H]1C=N3)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4CC1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4CC1C=N3)N=CC1Cc3ccc(N(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)cc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4CC1C=N3)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3Cc5ccccc5CC3C(O)N4)cc(N(C)C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)c1)N=CC1Cc3ccccc3CN1C2=O
InChIInChI=1S/C90H109N7O22.C84H104N6O22.C83H104N10O21.C39H36N4O6.C34H34N4O5/c1-59(2)74(49-73(99)24-27-110-29-31-112-33-35-114-37-39-116-41-40-115-38-36-113-34-32-111-30-28-109-26-11-16-72(98)23-25-95-84(101)21-22-85(95)102)86(103)92-61(4)80(100)46-62-17-19-63(20-18-62)56-119-90(107)94(5)70-44-64(57-117-81-52-78-75(42-60(81)3)89(106)97-55-69-15-10-8-13-67(69)48-79(97)87(104)93-78)43-65(45-70)58-118-83-51-77-76(50-82(83)108-6)88(105)96-54-68-14-9-7-12-66(68)47-71(96)53-91-77;1-56(2)68(48-67(92)24-29-103-31-33-105-35-37-107-39-41-109-43-42-108-40-38-106-36-34-104-32-30-102-26-10-16-66(91)23-25-87-78(94)21-22-79(87)95)80(96)86-58(4)74(93)45-59-17-19-60(20-18-59)55-112-84(100)90-72-51-75(57(3)44-70(72)82(98)89-54-64-15-9-7-13-62(64)47-73(89)83(90)99)110-27-11-28-111-77-50-71-69(49-76(77)101-5)81(97)88-53-63-14-8-6-12-61(63)46-65(88)52-85-71;1-55(2)78(89-75(95)22-28-105-30-32-107-34-36-109-38-40-111-42-41-110-39-37-108-35-33-106-31-29-104-25-9-23-84-74(94)21-24-91-76(96)19-20-77(91)97)80(99)87-57(4)79(98)88-63-16-13-58(14-17-63)54-114-83(102)90(5)64-18-15-60-45-66-51-86-70-49-73(72(103-6)47-68(70)82(101)93(66)53-62(60)46-64)113-27-10-26-112-71-48-69-67(43-56(71)3)81(100)92-52-61-12-8-7-11-59(61)44-65(92)50-85-69;1-46-34-16-30-32(40-20-28-14-24-8-3-5-10-26(24)22-42(28)38(30)44)18-36(34)48-12-7-13-49-37-19-33-31(17-35(37)47-2)39(45)43-23-27-11-6-4-9-25(27)15-29(43)21-41-33;1-21-13-26-28(35-18-24-9-5-10-37(24)33(26)39)16-30(21)42-11-6-12-43-32-17-29-27(15-31(32)41-2)34(40)38-20-23-8-4-3-7-22(23)14-25(38)19-36-29/h7-10,12-15,17-22,42-45,50-53,59,61,71,74,79,87,93,104H,11,16,23-41,46-49,54-58H2,1-6H3,(H,92,103);6-9,12-15,17-22,44,49-52,56,58,65,68,73,83,99H,10-11,16,23-43,45-48,53-55H2,1-5H3,(H,86,96);7-8,11-20,43,46-51,55,57,65-66,78H,9-10,21-42,44-45,52-54H2,1-6H3,(H,84,94)(H,87,99)(H,88,98)(H,89,95);3-6,8-11,16-21,28-29H,7,12-15,22-23H2,1-2H3;3-4,7-8,13,15-19,24-25H,5-6,9-12,14,20H2,1-2H3/t61-,71?,74-,79?,87?;58-,65?,68?,73?,83?;57-,65?,66?,78-;;24-,25?/m000.0/s1
InChIKeyYWMIYWYAYMSTBI-BACWFXKPSA-N
MW6003.87 g/mol
LogP36.47
Rot. Bonds159

About 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 162034656) has the molecular formula C330H387N31O76 and a molecular weight of 6003.87 g/mol. Its IUPAC name is 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

Compound Name3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
PubChem CID162034656
Molecular FormulaC330H387N31O76
Molecular Weight6003.87 g/mol
Exact Mass5999.74
IUPAC Name3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CCC[C@H]1C=N3)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4CC1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4CC1C=N3)N=CC1Cc3ccc(N(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)cc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4CC1C=N3)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3Cc5ccccc5CC3C(O)N4)cc(N(C)C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)c1)N=CC1Cc3ccccc3CN1C2=O
InChIInChI=1S/C90H109N7O22.C84H104N6O22.C83H104N10O21.C39H36N4O6.C34H34N4O5/c1-59(2)74(49-73(99)24-27-110-29-31-112-33-35-114-37-39-116-41-40-115-38-36-113-34-32-111-30-28-109-26-11-16-72(98)23-25-95-84(101)21-22-85(95)102)86(103)92-61(4)80(100)46-62-17-19-63(20-18-62)56-119-90(107)94(5)70-44-64(57-117-81-52-78-75(42-60(81)3)89(106)97-55-69-15-10-8-13-67(69)48-79(97)87(104)93-78)43-65(45-70)58-118-83-51-77-76(50-82(83)108-6)88(105)96-54-68-14-9-7-12-66(68)47-71(96)53-91-77;1-56(2)68(48-67(92)24-29-103-31-33-105-35-37-107-39-41-109-43-42-108-40-38-106-36-34-104-32-30-102-26-10-16-66(91)23-25-87-78(94)21-22-79(87)95)80(96)86-58(4)74(93)45-59-17-19-60(20-18-59)55-112-84(100)90-72-51-75(57(3)44-70(72)82(98)89-54-64-15-9-7-13-62(64)47-73(89)83(90)99)110-27-11-28-111-77-50-71-69(49-76(77)101-5)81(97)88-53-63-14-8-6-12-61(63)46-65(88)52-85-71;1-55(2)78(89-75(95)22-28-105-30-32-107-34-36-109-38-40-111-42-41-110-39-37-108-35-33-106-31-29-104-25-9-23-84-74(94)21-24-91-76(96)19-20-77(91)97)80(99)87-57(4)79(98)88-63-16-13-58(14-17-63)54-114-83(102)90(5)64-18-15-60-45-66-51-86-70-49-73(72(103-6)47-68(70)82(101)93(66)53-62(60)46-64)113-27-10-26-112-71-48-69-67(43-56(71)3)81(100)92-52-61-12-8-7-11-59(61)44-65(92)50-85-69;1-46-34-16-30-32(40-20-28-14-24-8-3-5-10-26(24)22-42(28)38(30)44)18-36(34)48-12-7-13-49-37-19-33-31(17-35(37)47-2)39(45)43-23-27-11-6-4-9-25(27)15-29(43)21-41-33;1-21-13-26-28(35-18-24-9-5-10-37(24)33(26)39)16-30(21)42-11-6-12-43-32-17-29-27(15-31(32)41-2)34(40)38-20-23-8-4-3-7-22(23)14-25(38)19-36-29/h7-10,12-15,17-22,42-45,50-53,59,61,71,74,79,87,93,104H,11,16,23-41,46-49,54-58H2,1-6H3,(H,92,103);6-9,12-15,17-22,44,49-52,56,58,65,68,73,83,99H,10-11,16,23-43,45-48,53-55H2,1-5H3,(H,86,96);7-8,11-20,43,46-51,55,57,65-66,78H,9-10,21-42,44-45,52-54H2,1-6H3,(H,84,94)(H,87,99)(H,88,98)(H,89,95);3-6,8-11,16-21,28-29H,7,12-15,22-23H2,1-2H3;3-4,7-8,13,15-19,24-25H,5-6,9-12,14,20H2,1-2H3/t61-,71?,74-,79?,87?;58-,65?,68?,73?,83?;57-,65?,66?,78-;;24-,25?/m000.0/s1
InChIKeyYWMIYWYAYMSTBI-BACWFXKPSA-N
XLogP36.47
TPSA1201.45 Ų
H-Bond Donors9
H-Bond Acceptors85
Rotatable Bonds159
Heavy Atoms437
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006003.87
LogP ≤ 536.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1085

Analyze 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate
CID 129195812
[4-[(3S)-3-[[(2S)-6-[2-[4-(2,5-dioxopyrrol-1-yl)but-1-en-2-ylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxy-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 161055068
[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane
CID 158053853
[4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate
CID 165013221
[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 158755921
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 153407984
[4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 156901696
[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 158755924
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 145123963
[4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146172079
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 126641084
[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 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The IUPAC name of 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 162034656) is 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.
What is the SMILES notation for 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The canonical SMILES for 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CCC[C@H]1C=N3)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4CC1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4CC1C=N3)N=CC1Cc3ccc(N(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)cc3CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4CC1C=N3)N=CC1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3Cc5ccccc5CC3C(O)N4)cc(N(C)C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)c1)N=CC1Cc3ccccc3CN1C2=O.
What is the InChIKey of 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The InChIKey is YWMIYWYAYMSTBI-BACWFXKPSA-N. The full InChI is InChI=1S/C90H109N7O22.C84H104N6O22.C83H104N10O21.C39H36N4O6.C34H34N4O5/c1-59(2)74(49-73(99)24-27-110-29-31-112-33-35-114-37-39-116-41-40-115-38-36-113-34-32-111-30-28-109-26-11-16-72(98)23-25-95-84(101)21-22-85(95)102)86(103)92-61(4)80(100)46-62-17-19-63(20-18-62)56-119-90(107)94(5)70-44-64(57-117-81-52-78-75(42-60(81)3)89(106)97-55-69-15-10-8-13-67(69)48-79(97)87(104)93-78)43-65(45-70)58-118-83-51-77-76(50-82(83)108-6)88(105)96-54-68-14-9-7-12-66(68)47-71(96)53-91-77;1-56(2)68(48-67(92)24-29-103-31-33-105-35-37-107-39-41-109-43-42-108-40-38-106-36-34-104-32-30-102-26-10-16-66(91)23-25-87-78(94)21-22-79(87)95)80(96)86-58(4)74(93)45-59-17-19-60(20-18-59)55-112-84(100)90-72-51-75(57(3)44-70(72)82(98)89-54-64-15-9-7-13-62(64)47-73(89)83(90)99)110-27-11-28-111-77-50-71-69(49-76(77)101-5)81(97)88-53-63-14-8-6-12-61(63)46-65(88)52-85-71;1-55(2)78(89-75(95)22-28-105-30-32-107-34-36-109-38-40-111-42-41-110-39-37-108-35-33-106-31-29-104-25-9-23-84-74(94)21-24-91-76(96)19-20-77(91)97)80(99)87-57(4)79(98)88-63-16-13-58(14-17-63)54-114-83(102)90(5)64-18-15-60-45-66-51-86-70-49-73(72(103-6)47-68(70)82(101)93(66)53-62(60)46-64)113-27-10-26-112-71-48-69-67(43-56(71)3)81(100)92-52-61-12-8-7-11-59(61)44-65(92)50-85-69;1-46-34-16-30-32(40-20-28-14-24-8-3-5-10-26(24)22-42(28)38(30)44)18-36(34)48-12-7-13-49-37-19-33-31(17-35(37)47-2)39(45)43-23-27-11-6-4-9-25(27)15-29(43)21-41-33;1-21-13-26-28(35-18-24-9-5-10-37(24)33(26)39)16-30(21)42-11-6-12-43-32-17-29-27(15-31(32)41-2)34(40)38-20-23-8-4-3-7-22(23)14-25(38)19-36-29/h7-10,12-15,17-22,42-45,50-53,59,61,71,74,79,87,93,104H,11,16,23-41,46-49,54-58H2,1-6H3,(H,92,103);6-9,12-15,17-22,44,49-52,56,58,65,68,73,83,99H,10-11,16,23-43,45-48,53-55H2,1-5H3,(H,86,96);7-8,11-20,43,46-51,55,57,65-66,78H,9-10,21-42,44-45,52-54H2,1-6H3,(H,84,94)(H,87,99)(H,88,98)(H,89,95);3-6,8-11,16-21,28-29H,7,12-15,22-23H2,1-2H3;3-4,7-8,13,15-19,24-25H,5-6,9-12,14,20H2,1-2H3/t61-,71?,74-,79?,87?;58-,65?,68?,73?,83?;57-,65?,66?,78-;;24-,25?/m000.0/s1.
What are the key properties of 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 6003.87 g/mol, XLogP of 36.47, 159 rotatable bonds, 9 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 162034656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).