[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate

C26H36N6O6 — CID 89332168

About [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate

[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate (PubChem CID 89332168) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate.

Molecular Properties

• Compound Name: [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
• PubChem CID: 89332168
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
• SMILES: [H]/N=C(\c1c(C)c(C(=O)NCC)cn1C)N(C(=O)OCOC(=O)C(C)N)c1cc(C(=O)NCCC)ccc1C
• InChI: InChI=1S/C26H36N6O6/c1-7-11-30-23(33)18-10-9-15(3)20(12-18)32(26(36)38-14-37-25(35)17(5)27)22(28)21-16(4)19(13-31(21)6)24(34)29-8-2/h9-10,12-13,17,28H,7-8,11,14,27H2,1-6H3,(H,29,34)(H,30,33)/b28-22+
• InChIKey: DNECQXMSNOQWDU-XAYXJRQQSA-N
• XLogP: 2.35
• TPSA: 168.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate?

The IUPAC name of [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate (CID 89332168) is [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate.

What is the SMILES notation for [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate?

The canonical SMILES for [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate is [H]/N=C(\c1c(C)c(C(=O)NCC)cn1C)N(C(=O)OCOC(=O)C(C)N)c1cc(C(=O)NCCC)ccc1C.

What is the InChIKey of [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate?

The InChIKey is DNECQXMSNOQWDU-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-7-11-30-23(33)18-10-9-15(3)20(12-18)32(26(36)38-14-37-25(35)17(5)27)22(28)21-16(4)19(13-31(21)6)24(34)29-8-2/h9-10,12-13,17,28H,7-8,11,14,27H2,1-6H3,(H,29,34)(H,30,33)/b28-22+.

What are the key properties of [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate?

[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate has a molecular weight of 528.61 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate is sourced from PubChem (CID 89332168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).