[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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

C89H99N8O24S2+ — CID 157402848

IUPAC[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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
SMILESC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(C[N+](C)(C)Cc5ccc(OS(=O)(=O)Oc6cc(C(=O)CCCOCCn7cc(COCCOCCCC(=O)c8ccc(C(=O)CCS(=O)(=O)c9ccc(C)cc9)cc8)nn7)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)cc5)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C89H99N8O24S2/c1-55-12-23-69(24-13-55)122(107,108)33-26-76(101)63-18-16-62(17-19-63)74(99)10-8-29-114-31-32-115-54-65-48-94(93-92-65)27-30-113-28-9-11-75(100)64-20-25-77(118-89-86(104)85(103)84(102)83(51-98)119-89)82(39-64)121-123(109,110)120-68-21-14-58(15-22-68)49-97(4,5)50-59-36-60(52-116-80-42-72-70(40-78(80)111-6)87(105)95-46-56(2)34-66(95)44-90-72)38-61(37-59)53-117-81-43-73-71(41-79(81)112-7)88(106)96-47-57(3)35-67(96)45-91-73/h12-25,36-45,48,66-67,83-86,89,98,102-104H,2-3,8-11,26-35,46-47,49-54H2,1,4-7H3/q+1/t66-,67-,83+,84-,85-,86+,89?/m0/s1
InChIKeyBNJJLHXJBLCBNC-JYAPTEMPSA-N
MW1728.94 g/mol
LogP9.32
Rot. Bonds42

About [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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

[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 157402848) has the molecular formula C89H99N8O24S2+ and a molecular weight of 1728.94 g/mol. Its IUPAC name is [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 Name[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 CID157402848
Molecular FormulaC89H99N8O24S2+
Molecular Weight1728.94 g/mol
Exact Mass1727.62
IUPAC Name[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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
SMILESC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(C[N+](C)(C)Cc5ccc(OS(=O)(=O)Oc6cc(C(=O)CCCOCCn7cc(COCCOCCCC(=O)c8ccc(C(=O)CCS(=O)(=O)c9ccc(C)cc9)cc8)nn7)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)cc5)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C89H99N8O24S2/c1-55-12-23-69(24-13-55)122(107,108)33-26-76(101)63-18-16-62(17-19-63)74(99)10-8-29-114-31-32-115-54-65-48-94(93-92-65)27-30-113-28-9-11-75(100)64-20-25-77(118-89-86(104)85(103)84(102)83(51-98)119-89)82(39-64)121-123(109,110)120-68-21-14-58(15-22-68)49-97(4,5)50-59-36-60(52-116-80-42-72-70(40-78(80)111-6)87(105)95-46-56(2)34-66(95)44-90-72)38-61(37-59)53-117-81-43-73-71(41-79(81)112-7)88(106)96-47-57(3)35-67(96)45-91-73/h12-25,36-45,48,66-67,83-86,89,98,102-104H,2-3,8-11,26-35,46-47,49-54H2,1,4-7H3/q+1/t66-,67-,83+,84-,85-,86+,89?/m0/s1
InChIKeyBNJJLHXJBLCBNC-JYAPTEMPSA-N
XLogP9.32
TPSA397.99 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds42
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.94
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 157402848) is [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(C[N+](C)(C)Cc5ccc(OS(=O)(=O)Oc6cc(C(=O)CCCOCCn7cc(COCCOCCCC(=O)c8ccc(C(=O)CCS(=O)(=O)c9ccc(C)cc9)cc8)nn7)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)cc5)c4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 BNJJLHXJBLCBNC-JYAPTEMPSA-N. The full InChI is InChI=1S/C89H99N8O24S2/c1-55-12-23-69(24-13-55)122(107,108)33-26-76(101)63-18-16-62(17-19-63)74(99)10-8-29-114-31-32-115-54-65-48-94(93-92-65)27-30-113-28-9-11-75(100)64-20-25-77(118-89-86(104)85(103)84(102)83(51-98)119-89)82(39-64)121-123(109,110)120-68-21-14-58(15-22-68)49-97(4,5)50-59-36-60(52-116-80-42-72-70(40-78(80)111-6)87(105)95-46-56(2)34-66(95)44-90-72)38-61(37-59)53-117-81-43-73-71(41-79(81)112-7)88(106)96-47-57(3)35-67(96)45-91-73/h12-25,36-45,48,66-67,83-86,89,98,102-104H,2-3,8-11,26-35,46-47,49-54H2,1,4-7H3/q+1/t66-,67-,83+,84-,85-,86+,89?/m0/s1.
What are the key properties of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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?
[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 1728.94 g/mol, XLogP of 9.32, 42 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-dimethyl-[[4-[5-[4-[2-[4-[2-[4-[4-[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 157402848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).