4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C20H31N7O3 — CID 14106661

About 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 14106661) has the molecular formula C20H31N7O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 14106661
• Molecular Formula: C20H31N7O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.25
• IUPAC Name: 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCN)cn2C)cn1C
• InChI: InChI=1S/C20H31N7O3/c1-25(2)9-5-8-22-19(29)16-11-15(13-26(16)3)24-20(30)17-10-14(12-27(17)4)23-18(28)6-7-21/h10-13H,5-9,21H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)
• InChIKey: KSKNSKRJUKLQHB-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 126.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 14106661) is 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCN)cn2C)cn1C.

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

The InChIKey is KSKNSKRJUKLQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O3/c1-25(2)9-5-8-22-19(29)16-11-15(13-26(16)3)24-20(30)17-10-14(12-27(17)4)23-18(28)6-7-21/h10-13H,5-9,21H2,1-4H3,(H,22,29)(H,23,28)(H,24,30).

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

4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 14106661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).