N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide

C44H54N16O7 — CID 11707813

About N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide

N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide (PubChem CID 11707813) has the molecular formula C44H54N16O7 and a molecular weight of 919.02 g/mol. Its IUPAC name is N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide
• PubChem CID: 11707813
• Molecular Formula: C44H54N16O7
• Molecular Weight: 919.02 g/mol
• Exact Mass: 918.44
• IUPAC Name: N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide
• SMILES: Cc1cccnc1C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)n3)n(C)c2)n1
• InChI: InChI=1S/C44H54N16O7/c1-26-12-9-14-45-36(26)42(65)54-34-25-60(8)38(53-34)44(67)49-28-19-31(57(5)22-28)39(62)46-15-10-13-35(61)51-33-24-59(7)37(52-33)43(66)50-29-20-32(58(6)23-29)41(64)48-27-18-30(56(4)21-27)40(63)47-16-11-17-55(2)3/h9,12,14,18-25H,10-11,13,15-17H2,1-8H3,(H,46,62)(H,47,63)(H,48,64)(H,49,67)(H,50,66)(H,51,61)(H,54,65)
• InChIKey: SYMYITDIHPETLJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 270.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.02
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide (CID 11707813) is N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)n3)n(C)c2)n1.

What is the InChIKey of N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide?

The InChIKey is SYMYITDIHPETLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N16O7/c1-26-12-9-14-45-36(26)42(65)54-34-25-60(8)38(53-34)44(67)49-28-19-31(57(5)22-28)39(62)46-15-10-13-35(61)51-33-24-59(7)37(52-33)43(66)50-29-20-32(58(6)23-29)41(64)48-27-18-30(56(4)21-27)40(63)47-16-11-17-55(2)3/h9,12,14,18-25H,10-11,13,15-17H2,1-8H3,(H,46,62)(H,47,63)(H,48,64)(H,49,67)(H,50,66)(H,51,61)(H,54,65).

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

N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide has a molecular weight of 919.02 g/mol, XLogP of 2.71, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 11707813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).