[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

C73H78N6O12 — CID 158755924

IUPAC[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
SMILESC=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5CC6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C
InChIInChI=1S/C73H78N6O12/c1-44(2)59(36-58(80)21-8-7-13-30-76-46(4)22-29-68(76)82)69(83)74-47(5)64(81)32-48-23-25-49(26-24-48)41-91-73(87)79-62-38-67(66(88-6)37-61(62)71(85)78-40-54-18-12-10-16-51(54)34-63(78)72(79)86)90-43-56-20-14-19-55(75-56)42-89-65-35-52-27-28-57-33-50-15-9-11-17-53(50)39-77(57)70(84)60(52)31-45(65)3/h9-12,14-20,22-26,29,31,35,37-38,44,47,57,59,63,72,86H,4,7-8,13,21,27-28,30,32-34,36,39-43H2,1-3,5-6H3,(H,74,83)/t47-,57+,59-,63-,72?/m0/s1
InChIKeyBOFSGVKDOLCOMM-ZQEQNDPHSA-N
MW1231.46 g/mol
LogP10.43
Rot. Bonds23

About [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-[[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 (PubChem CID 158755924) has the molecular formula C73H78N6O12 and a molecular weight of 1231.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158755924
Molecular FormulaC73H78N6O12
Molecular Weight1231.46 g/mol
Exact Mass1230.57
IUPAC Name[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
SMILESC=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5CC6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C
InChIInChI=1S/C73H78N6O12/c1-44(2)59(36-58(80)21-8-7-13-30-76-46(4)22-29-68(76)82)69(83)74-47(5)64(81)32-48-23-25-49(26-24-48)41-91-73(87)79-62-38-67(66(88-6)37-61(62)71(85)78-40-54-18-12-10-16-51(54)34-63(78)72(79)86)90-43-56-20-14-19-55(75-56)42-89-65-35-52-27-28-57-33-50-15-9-11-17-53(50)39-77(57)70(84)60(52)31-45(65)3/h9-12,14-20,22-26,29,31,35,37-38,44,47,57,59,63,72,86H,4,7-8,13,21,27-28,30,32-34,36,39-43H2,1-3,5-6H3,(H,74,83)/t47-,57+,59-,63-,72?/m0/s1
InChIKeyBOFSGVKDOLCOMM-ZQEQNDPHSA-N
XLogP10.43
TPSA214.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.46
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-[(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-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 165053534
[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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 165045631
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
[4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]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 163669630
N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-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]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 129214769
[4-[(3S)-3-[[(2S)-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[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]methoxycarbonyl]-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-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen
CID 158300294
[4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 160944522
[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 157270829
methane;[4-[(3S)-3-[[(2S)-5-[[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;propane
CID 167687567

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5CC6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.
What is the InChIKey of [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?
The InChIKey is BOFSGVKDOLCOMM-ZQEQNDPHSA-N. The full InChI is InChI=1S/C73H78N6O12/c1-44(2)59(36-58(80)21-8-7-13-30-76-46(4)22-29-68(76)82)69(83)74-47(5)64(81)32-48-23-25-49(26-24-48)41-91-73(87)79-62-38-67(66(88-6)37-61(62)71(85)78-40-54-18-12-10-16-51(54)34-63(78)72(79)86)90-43-56-20-14-19-55(75-56)42-89-65-35-52-27-28-57-33-50-15-9-11-17-53(50)39-77(57)70(84)60(52)31-45(65)3/h9-12,14-20,22-26,29,31,35,37-38,44,47,57,59,63,72,86H,4,7-8,13,21,27-28,30,32-34,36,39-43H2,1-3,5-6H3,(H,74,83)/t47-,57+,59-,63-,72?/m0/s1.
What are the key properties of [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-[[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 has a molecular weight of 1231.46 g/mol, XLogP of 10.43, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158755924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).