N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C39H49N9O7S2 — CID 155586007

About N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 155586007) has the molecular formula C39H49N9O7S2 and a molecular weight of 820.01 g/mol. Its IUPAC name is N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 155586007
• Molecular Formula: C39H49N9O7S2
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.32
• IUPAC Name: N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: CC1CC(=O)N(CCCCNC(=O)CCSSCCC(=O)NCCNC(=O)CCCN2C(=O)C=CC2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
• InChI: InChI=1S/C39H49N9O7S2/c1-27-23-37(54)48(45-38(27)28-6-8-31(9-7-28)44-39(55)46-25-29-12-16-40-24-30(29)26-46)20-3-2-15-41-33(50)13-21-56-57-22-14-34(51)43-18-17-42-32(49)5-4-19-47-35(52)10-11-36(47)53/h6-12,16,24,27H,2-5,13-15,17-23,25-26H2,1H3,(H,41,50)(H,42,49)(H,43,51)(H,44,55)
• InChIKey: LBYPNJXPZKIYQT-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 202.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 155586007) is N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is CC1CC(=O)N(CCCCNC(=O)CCSSCCC(=O)NCCNC(=O)CCCN2C(=O)C=CC2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1.

What is the InChIKey of N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The InChIKey is LBYPNJXPZKIYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O7S2/c1-27-23-37(54)48(45-38(27)28-6-8-31(9-7-28)44-39(55)46-25-29-12-16-40-24-30(29)26-46)20-3-2-15-41-33(50)13-21-56-57-22-14-34(51)43-18-17-42-32(49)5-4-19-47-35(52)10-11-36(47)53/h6-12,16,24,27H,2-5,13-15,17-23,25-26H2,1H3,(H,41,50)(H,42,49)(H,43,51)(H,44,55).

What are the key properties of N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 820.01 g/mol, XLogP of 3.20, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 155586007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).