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

C32H40N10O6 — CID 21296195

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

N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide (PubChem CID 21296195) has the molecular formula C32H40N10O6 and a molecular weight of 660.74 g/mol. Its IUPAC name is N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide
• PubChem CID: 21296195
• Molecular Formula: C32H40N10O6
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.31
• IUPAC Name: N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C5CO5)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C32H40N10O6/c1-38(2)9-7-8-33-28(43)23-10-19(14-39(23)3)34-29(44)24-11-20(15-40(24)4)35-30(45)25-12-21(16-41(25)5)36-31(46)26-13-22(17-42(26)6)37-32(47)27-18-48-27/h10-17,27H,7-9,18H2,1-6H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)
• InChIKey: BEBNSOSJHLUDSI-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 180.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide (CID 21296195) is N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide.

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

The canonical SMILES for N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C5CO5)cn4C)cn3C)cn2C)cn1C.

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

The InChIKey is BEBNSOSJHLUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N10O6/c1-38(2)9-7-8-33-28(43)23-10-19(14-39(23)3)34-29(44)24-11-20(15-40(24)4)35-30(45)25-12-21(16-41(25)5)36-31(46)26-13-22(17-42(26)6)37-32(47)27-18-48-27/h10-17,27H,7-9,18H2,1-6H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47).

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

N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide has a molecular weight of 660.74 g/mol, XLogP of 1.82, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide is sourced from PubChem (CID 21296195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).