N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide

C45H55N11O7 — CID 25099124

About N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide

N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (PubChem CID 25099124) has the molecular formula C45H55N11O7 and a molecular weight of 862.01 g/mol. Its IUPAC name is N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
• PubChem CID: 25099124
• Molecular Formula: C45H55N11O7
• Molecular Weight: 862.01 g/mol
• Exact Mass: 861.43
• IUPAC Name: N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
• SMILES: CN(CCCNC(=O)CCCCCCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
• InChI: InChI=1S/C45H55N11O7/c1-52(21-12-19-46-38(58)18-8-6-5-7-9-23-56-44(62)33-16-10-14-30-15-11-17-34(39(30)33)45(56)63)22-13-20-47-41(59)35-24-31(26-53(35)2)49-42(60)36-25-32(27-54(36)3)50-43(61)40-51-37(48-29-57)28-55(40)4/h10-11,14-17,24-29H,5-9,12-13,18-23H2,1-4H3,(H,46,58)(H,47,59)(H,48,57)(H,49,60)(H,50,61)
• InChIKey: PGGOSHUGCBNCNR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 213.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (CID 25099124) is N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is CN(CCCNC(=O)CCCCCCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?

The InChIKey is PGGOSHUGCBNCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N11O7/c1-52(21-12-19-46-38(58)18-8-6-5-7-9-23-56-44(62)33-16-10-14-30-15-11-17-34(39(30)33)45(56)63)22-13-20-47-41(59)35-24-31(26-53(35)2)49-42(60)36-25-32(27-54(36)3)50-43(61)40-51-37(48-29-57)28-55(40)4/h10-11,14-17,24-29H,5-9,12-13,18-23H2,1-4H3,(H,46,58)(H,47,59)(H,48,57)(H,49,60)(H,50,61).

What are the key properties of N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?

N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide has a molecular weight of 862.01 g/mol, XLogP of 4.52, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[3-[3-[8-(1,3-dioxobenzo[de]isoquinolin-2-yl)octanoylamino]propyl-methylamino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 25099124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).