4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C22H30N10O3 — CID 70120880

About 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 70120880) has the molecular formula C22H30N10O3 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 70120880
• Molecular Formula: C22H30N10O3
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.25
• IUPAC Name: 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CC(CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C)N=C(N)N
• InChI: InChI=1S/C22H30N10O3/c1-12(27-22(24)25)8-26-19(33)17-6-14(10-31(17)3)29-21(35)18-7-15(11-32(18)4)28-20(34)16-5-13(23)9-30(16)2/h5-7,9-12H,8,23H2,1-4H3,(H,26,33)(H,28,34)(H,29,35)(H4,24,25,27)
• InChIKey: QPEXLYOZACKOCE-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 192.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 70120880) is 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is CC(CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C)N=C(N)N.

What is the InChIKey of 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is QPEXLYOZACKOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N10O3/c1-12(27-22(24)25)8-26-19(33)17-6-14(10-31(17)3)29-21(35)18-7-15(11-32(18)4)28-20(34)16-5-13(23)9-30(16)2/h5-7,9-12H,8,23H2,1-4H3,(H,26,33)(H,28,34)(H,29,35)(H4,24,25,27).

What are the key properties of 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 0.18, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 70120880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).