methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate

C39H44N16O9 — CID 166694289

About methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate

methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166694289) has the molecular formula C39H44N16O9 and a molecular weight of 880.88 g/mol. Its IUPAC name is methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate
• PubChem CID: 166694289
• Molecular Formula: C39H44N16O9
• Molecular Weight: 880.88 g/mol
• Exact Mass: 880.35
• IUPAC Name: methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)c[nH]1
• InChI: InChI=1S/C39H44N16O9/c1-51-12-11-40-31(51)36(60)45-22-14-25(52(2)17-22)34(58)41-9-8-30(57)48-28-20-55(5)33(50-28)38(62)46-23-15-26(53(3)18-23)35(59)42-10-7-29(56)47-27-19-54(4)32(49-27)37(61)44-21-13-24(43-16-21)39(63)64-6/h11-20,43H,7-10H2,1-6H3,(H,41,58)(H,42,59)(H,44,61)(H,45,60)(H,46,62)(H,47,56)(H,48,57)
• InChIKey: WLRIJYXYHVOVFW-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 309.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.88
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate (CID 166694289) is methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)c[nH]1.

What is the InChIKey of methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate?

The InChIKey is WLRIJYXYHVOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N16O9/c1-51-12-11-40-31(51)36(60)45-22-14-25(52(2)17-22)34(58)41-9-8-30(57)48-28-20-55(5)33(50-28)38(62)46-23-15-26(53(3)18-23)35(59)42-10-7-29(56)47-27-19-54(4)32(49-27)37(61)44-21-13-24(43-16-21)39(63)64-6/h11-20,43H,7-10H2,1-6H3,(H,41,58)(H,42,59)(H,44,61)(H,45,60)(H,46,62)(H,47,56)(H,48,57).

What are the key properties of methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate?

methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 880.88 g/mol, XLogP of 0.95, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166694289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).