methyl 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-carboxylate

C26H30N10O6 — CID 163403961

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 163403961) has the molecular formula C26H30N10O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

• Compound Name: methyl 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-carboxylate
• PubChem CID: 163403961
• Molecular Formula: C26H30N10O6
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.23
• IUPAC Name: methyl 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-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C26H30N10O6/c1-33-9-8-27-21(33)24(39)29-15-10-17(34(2)12-15)23(38)28-7-6-20(37)31-19-14-36(4)22(32-19)25(40)30-16-11-18(26(41)42-5)35(3)13-16/h8-14H,6-7H2,1-5H3,(H,28,38)(H,29,39)(H,30,40)(H,31,37)
• InChIKey: DNCQODBYIZIMGB-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 188.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?

The IUPAC name of methyl 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-carboxylate (CID 163403961) is methyl 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-carboxylate.

What is the SMILES notation for methyl 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-carboxylate?

The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C.

What is the InChIKey of methyl 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-carboxylate?

The InChIKey is DNCQODBYIZIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O6/c1-33-9-8-27-21(33)24(39)29-15-10-17(34(2)12-15)23(38)28-7-6-20(37)31-19-14-36(4)22(32-19)25(40)30-16-11-18(26(41)42-5)35(3)13-16/h8-14H,6-7H2,1-5H3,(H,28,38)(H,29,39)(H,30,40)(H,31,37).

What are the key properties of methyl 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-carboxylate?

methyl 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-carboxylate has a molecular weight of 578.59 g/mol, XLogP of 0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-carboxylate is sourced from PubChem (CID 163403961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).