1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

C37H34N10O5 — CID 59008898

About 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 59008898) has the molecular formula C37H34N10O5 and a molecular weight of 698.74 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
• PubChem CID: 59008898
• Molecular Formula: C37H34N10O5
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.27
• IUPAC Name: 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cn2C)cc1C(=O)NCOc1cc2cccnc2c2ncccc12
• InChI: InChI=1S/C37H34N10O5/c1-44-13-7-10-27(44)35(49)41-24-16-29(46(3)19-24)37(51)43-25-17-30(47(4)20-25)36(50)42-23-15-28(45(2)18-23)34(48)40-21-52-31-14-22-8-5-11-38-32(22)33-26(31)9-6-12-39-33/h5-20H,21H2,1-4H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)
• InChIKey: VNJUMQZXPQYANI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 171.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

The IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (CID 59008898) is 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

What is the SMILES notation for 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

The canonical SMILES for 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cn2C)cc1C(=O)NCOc1cc2cccnc2c2ncccc12.

What is the InChIKey of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

The InChIKey is VNJUMQZXPQYANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N10O5/c1-44-13-7-10-27(44)35(49)41-24-16-29(46(3)19-24)37(51)43-25-17-30(47(4)20-25)36(50)42-23-15-28(45(2)18-23)34(48)40-21-52-31-14-22-8-5-11-38-32(22)33-26(31)9-6-12-39-33/h5-20H,21H2,1-4H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51).

What are the key properties of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 698.74 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 59008898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).