N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide

C20H28N6O4 — CID 21296202

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide (PubChem CID 21296202) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide
• PubChem CID: 21296202
• Molecular Formula: C20H28N6O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.22
• IUPAC Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CO3)cn2C)cn1C
• InChI: InChI=1S/C20H28N6O4/c1-24(2)7-5-6-21-18(27)15-8-13(10-25(15)3)22-19(28)16-9-14(11-26(16)4)23-20(29)17-12-30-17/h8-11,17H,5-7,12H2,1-4H3,(H,21,27)(H,22,28)(H,23,29)
• InChIKey: KNYDTADMIBMGIV-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide?

The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide (CID 21296202) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide?

The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CO3)cn2C)cn1C.

What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide?

The InChIKey is KNYDTADMIBMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-24(2)7-5-6-21-18(27)15-8-13(10-25(15)3)22-19(28)16-9-14(11-26(16)4)23-20(29)17-12-30-17/h8-11,17H,5-7,12H2,1-4H3,(H,21,27)(H,22,28)(H,23,29).

What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide?

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide is sourced from PubChem (CID 21296202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).