(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate

C40H46N8O7S2 — CID 155586042

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate
SMILESCC1CC(=O)N(Cc2ccc(C(=O)NCCCNCCCSSCCC(=O)ON3C(=O)CCC3=O)cc2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C40H46N8O7S2/c1-27-22-36(51)47(45-38(27)29-8-10-33(11-9-29)44-40(54)46-25-31-14-19-42-23-32(31)26-46)24-28-4-6-30(7-5-28)39(53)43-18-2-16-41-17-3-20-56-57-21-15-37(52)55-48-34(49)12-13-35(48)50/h4-11,14,19,23,27,41H,2-3,12-13,15-18,20-22,24-26H2,1H3,(H,43,53)(H,44,54)
InChIKeyVAIXVSQLNDLHHJ-UHFFFAOYSA-N
MW814.99 g/mol
LogP4.88
Rot. Bonds18

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate (PubChem CID 155586042) has the molecular formula C40H46N8O7S2 and a molecular weight of 814.99 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate
PubChem CID155586042
Molecular FormulaC40H46N8O7S2
Molecular Weight814.99 g/mol
Exact Mass814.29
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate
SMILESCC1CC(=O)N(Cc2ccc(C(=O)NCCCNCCCSSCCC(=O)ON3C(=O)CCC3=O)cc2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C40H46N8O7S2/c1-27-22-36(51)47(45-38(27)29-8-10-33(11-9-29)44-40(54)46-25-31-14-19-42-23-32(31)26-46)24-28-4-6-30(7-5-28)39(53)43-18-2-16-41-17-3-20-56-57-21-15-37(52)55-48-34(49)12-13-35(48)50/h4-11,14,19,23,27,41H,2-3,12-13,15-18,20-22,24-26H2,1H3,(H,43,53)(H,44,54)
InChIKeyVAIXVSQLNDLHHJ-UHFFFAOYSA-N
XLogP4.88
TPSA182.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate (CID 155586042) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate is CC1CC(=O)N(Cc2ccc(C(=O)NCCCNCCCSSCCC(=O)ON3C(=O)CCC3=O)cc2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate?
The InChIKey is VAIXVSQLNDLHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O7S2/c1-27-22-36(51)47(45-38(27)29-8-10-33(11-9-29)44-40(54)46-25-31-14-19-42-23-32(31)26-46)24-28-4-6-30(7-5-28)39(53)43-18-2-16-41-17-3-20-56-57-21-15-37(52)55-48-34(49)12-13-35(48)50/h4-11,14,19,23,27,41H,2-3,12-13,15-18,20-22,24-26H2,1H3,(H,43,53)(H,44,54).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate has a molecular weight of 814.99 g/mol, XLogP of 4.88, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-[[4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoyl]amino]propylamino]propyldisulfanyl]propanoate is sourced from PubChem (CID 155586042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).