bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium

C91H99N8O24S2+ — CID 157186900

IUPACbis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium
SMILESCOc1cc2c(cc1OCC[N+](C)(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)Cc1ccc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCn4cc(COCCOCCCC(=O)c5cccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)c5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C91H99N8O24S2/c1-58-20-27-71(28-21-58)124(109,110)41-30-78(103)63-17-9-16-62(42-63)76(101)18-11-35-116-39-40-117-57-67-54-96(95-94-67)31-36-115-34-10-19-77(102)64-24-29-79(120-91-88(106)87(105)86(104)85(56-100)121-91)84(45-64)123-125(111,112)122-70-25-22-59(23-26-70)55-99(2,32-37-118-82-48-74-72(46-80(82)113-3)89(107)97-52-65-14-7-5-12-60(65)43-68(97)50-92-74)33-38-119-83-49-75-73(47-81(83)114-4)90(108)98-53-66-15-8-6-13-61(66)44-69(98)51-93-75/h5-9,12-17,20-29,42,45-51,54,68-69,85-88,91,100,104-106H,10-11,18-19,30-41,43-44,52-53,55-57H2,1-4H3/q+1/t68-,69-,85+,86-,87-,88+,91?/m0/s1
InChIKeyAPFNSZJHKQPQSL-YBYVSTPOSA-N
MW1752.96 g/mol
LogP9.08
Rot. Bonds42

About bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium

bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium (PubChem CID 157186900) has the molecular formula C91H99N8O24S2+ and a molecular weight of 1752.96 g/mol. Its IUPAC name is bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium.

Molecular Properties

Compound Namebis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium
PubChem CID157186900
Molecular FormulaC91H99N8O24S2+
Molecular Weight1752.96 g/mol
Exact Mass1751.62
IUPAC Namebis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium
SMILESCOc1cc2c(cc1OCC[N+](C)(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)Cc1ccc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCn4cc(COCCOCCCC(=O)c5cccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)c5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C91H99N8O24S2/c1-58-20-27-71(28-21-58)124(109,110)41-30-78(103)63-17-9-16-62(42-63)76(101)18-11-35-116-39-40-117-57-67-54-96(95-94-67)31-36-115-34-10-19-77(102)64-24-29-79(120-91-88(106)87(105)86(104)85(56-100)121-91)84(45-64)123-125(111,112)122-70-25-22-59(23-26-70)55-99(2,32-37-118-82-48-74-72(46-80(82)113-3)89(107)97-52-65-14-7-5-12-60(65)43-68(97)50-92-74)33-38-119-83-49-75-73(47-81(83)114-4)90(108)98-53-66-15-8-6-13-61(66)44-69(98)51-93-75/h5-9,12-17,20-29,42,45-51,54,68-69,85-88,91,100,104-106H,10-11,18-19,30-41,43-44,52-53,55-57H2,1-4H3/q+1/t68-,69-,85+,86-,87-,88+,91?/m0/s1
InChIKeyAPFNSZJHKQPQSL-YBYVSTPOSA-N
XLogP9.08
TPSA397.99 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds42
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001752.96
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?
The IUPAC name of bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium (CID 157186900) is bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium.
What is the SMILES notation for bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?
The canonical SMILES for bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium is COc1cc2c(cc1OCC[N+](C)(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)Cc1ccc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCn4cc(COCCOCCCC(=O)c5cccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)c5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1)N=C[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?
The InChIKey is APFNSZJHKQPQSL-YBYVSTPOSA-N. The full InChI is InChI=1S/C91H99N8O24S2/c1-58-20-27-71(28-21-58)124(109,110)41-30-78(103)63-17-9-16-62(42-63)76(101)18-11-35-116-39-40-117-57-67-54-96(95-94-67)31-36-115-34-10-19-77(102)64-24-29-79(120-91-88(106)87(105)86(104)85(56-100)121-91)84(45-64)123-125(111,112)122-70-25-22-59(23-26-70)55-99(2,32-37-118-82-48-74-72(46-80(82)113-3)89(107)97-52-65-14-7-5-12-60(65)43-68(97)50-92-74)33-38-119-83-49-75-73(47-81(83)114-4)90(108)98-53-66-15-8-6-13-61(66)44-69(98)51-93-75/h5-9,12-17,20-29,42,45-51,54,68-69,85-88,91,100,104-106H,10-11,18-19,30-41,43-44,52-53,55-57H2,1-4H3/q+1/t68-,69-,85+,86-,87-,88+,91?/m0/s1.
What are the key properties of bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?
bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium has a molecular weight of 1752.96 g/mol, XLogP of 9.08, 42 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-methyl-[[4-[5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium is sourced from PubChem (CID 157186900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).