(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate

C62H72N6O15S3 — CID 66556905

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate
SMILESCOCCOCCOCCN(CC(C)(C)SSCCC(C(=O)ON1C(=O)CCC1=O)S(C)(=O)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@@H]2CN3)c1
InChIInChI=1S/C62H72N6O15S3/c1-62(2,85-84-24-17-56(86(6,74)75)61(73)83-68-57(69)15-16-58(68)70)38-65(18-19-79-22-23-80-21-20-76-3)43-26-39(36-81-54-32-48-46(30-52(54)77-4)59(71)66-44(34-63-48)28-41-11-7-9-13-50(41)66)25-40(27-43)37-82-55-33-49-47(31-53(55)78-5)60(72)67-45(35-64-49)29-42-12-8-10-14-51(42)67/h7-14,25-27,30-33,44-45,56,63-64H,15-24,28-29,34-38H2,1-6H3/t44-,45+,56?
InChIKeyGQOYPFDQXGYHTN-DAUKHWDNSA-N
MW1237.49 g/mol
LogP7.91
Rot. Bonds28

About (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate (PubChem CID 66556905) has the molecular formula C62H72N6O15S3 and a molecular weight of 1237.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate
PubChem CID66556905
Molecular FormulaC62H72N6O15S3
Molecular Weight1237.49 g/mol
Exact Mass1236.42
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate
SMILESCOCCOCCOCCN(CC(C)(C)SSCCC(C(=O)ON1C(=O)CCC1=O)S(C)(=O)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@@H]2CN3)c1
InChIInChI=1S/C62H72N6O15S3/c1-62(2,85-84-24-17-56(86(6,74)75)61(73)83-68-57(69)15-16-58(68)70)38-65(18-19-79-22-23-80-21-20-76-3)43-26-39(36-81-54-32-48-46(30-52(54)77-4)59(71)66-44(34-63-48)28-41-11-7-9-13-50(41)66)25-40(27-43)37-82-55-33-49-47(31-53(55)78-5)60(72)67-45(35-64-49)29-42-12-8-10-14-51(42)67/h7-14,25-27,30-33,44-45,56,63-64H,15-24,28-29,34-38H2,1-6H3/t44-,45+,56?
InChIKeyGQOYPFDQXGYHTN-DAUKHWDNSA-N
XLogP7.91
TPSA230.35 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.49
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate with MolForge

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Related Compounds

1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid
CID 164988313
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-amino-1-oxobutane-2-sulfonic acid
CID 88951782
(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
CID 163698784
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
CID 137409886
(12aS)-9-[[3-ethyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409895
9-[[3-(chloromethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 146613124
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 144964482
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid
CID 144964484
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 159964471
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
CID 159359577
1-[[1-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid
CID 162288612
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 88951816

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate (CID 66556905) is (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate is COCCOCCOCCN(CC(C)(C)SSCCC(C(=O)ON1C(=O)CCC1=O)S(C)(=O)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@@H]2CN3)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate?
The InChIKey is GQOYPFDQXGYHTN-DAUKHWDNSA-N. The full InChI is InChI=1S/C62H72N6O15S3/c1-62(2,85-84-24-17-56(86(6,74)75)61(73)83-68-57(69)15-16-58(68)70)38-65(18-19-79-22-23-80-21-20-76-3)43-26-39(36-81-54-32-48-46(30-52(54)77-4)59(71)66-44(34-63-48)28-41-11-7-9-13-50(41)66)25-40(27-43)37-82-55-33-49-47(31-53(55)78-5)60(72)67-45(35-64-49)29-42-12-8-10-14-51(42)67/h7-14,25-27,30-33,44-45,56,63-64H,15-24,28-29,34-38H2,1-6H3/t44-,45+,56?.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate has a molecular weight of 1237.49 g/mol, XLogP of 7.91, 28 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate is sourced from PubChem (CID 66556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).