1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

C41H50N8O6 — CID 44627929

About 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (PubChem CID 44627929) has the molecular formula C41H50N8O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
• PubChem CID: 44627929
• Molecular Formula: C41H50N8O6
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.39
• IUPAC Name: 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C41H50N8O6/c1-46-27-33(25-35(46)40(53)42-15-6-19-49-21-23-55-24-22-49)44-38(51)31-11-7-29(8-12-31)37(50)30-9-13-32(14-10-30)39(52)45-34-26-36(47(2)28-34)41(54)43-16-20-48-17-4-3-5-18-48/h7-14,25-28H,3-6,15-24H2,1-2H3,(H,42,53)(H,43,54)(H,44,51)(H,45,52)
• InChIKey: VXFPPBKVLBAWFA-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 159.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

The IUPAC name of 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (CID 44627929) is 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.

What is the SMILES notation for 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

The canonical SMILES for 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CCOCC1.

What is the InChIKey of 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

The InChIKey is VXFPPBKVLBAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O6/c1-46-27-33(25-35(46)40(53)42-15-6-19-49-21-23-55-24-22-49)44-38(51)31-11-7-29(8-12-31)37(50)30-9-13-32(14-10-30)39(52)45-34-26-36(47(2)28-34)41(54)43-16-20-48-17-4-3-5-18-48/h7-14,25-28H,3-6,15-24H2,1-2H3,(H,42,53)(H,43,54)(H,44,51)(H,45,52).

What are the key properties of 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?

1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 750.90 g/mol, XLogP of 3.77, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 44627929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).