methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate

C30H30N8O6 — CID 10675054

About methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate

methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate (PubChem CID 10675054) has the molecular formula C30H30N8O6 and a molecular weight of 598.62 g/mol. Its IUPAC name is methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate
• PubChem CID: 10675054
• Molecular Formula: C30H30N8O6
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.23
• IUPAC Name: methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC#N)n(C)c4)n(C)c3)n(C)c2)cc1
• InChI: InChI=1S/C30H30N8O6/c1-36-16-21(12-23(36)27(40)32-11-5-10-31)34-29(42)25-14-22(17-38(25)3)35-28(41)24-13-20(15-37(24)2)33-26(39)18-6-8-19(9-7-18)30(43)44-4/h6-9,12-17H,5,11H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,35,41)
• InChIKey: QVUPSSHUFOXZAN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 181.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	2.89
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 methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate?

The IUPAC name of methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate (CID 10675054) is methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC#N)n(C)c4)n(C)c3)n(C)c2)cc1.

What is the InChIKey of methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate?

The InChIKey is QVUPSSHUFOXZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O6/c1-36-16-21(12-23(36)27(40)32-11-5-10-31)34-29(42)25-14-22(17-38(25)3)35-28(41)24-13-20(15-37(24)2)33-26(39)18-6-8-19(9-7-18)30(43)44-4/h6-9,12-17H,5,11H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,35,41).

What are the key properties of methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate?

methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate has a molecular weight of 598.62 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 10675054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).