3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate

C26H29N7O5 — CID 175550842

About 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate

3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate (PubChem CID 175550842) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate.

Molecular Properties

• Compound Name: 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
• PubChem CID: 175550842
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCOC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H29N7O5/c1-4-33-20(13-16(2)31-33)24(35)30-25-29-19-14-17(23(27)34)15-21(37-3)22(19)32(25)11-8-12-38-26(36)28-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12H2,1-3H3,(H2,27,34)(H,28,36)(H,29,30,35)
• InChIKey: RGZCVQYCDRTDOF-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 155.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate?

The IUPAC name of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate (CID 175550842) is 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate.

What is the SMILES notation for 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate?

The canonical SMILES for 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCOC(=O)Nc1ccccc1.

What is the InChIKey of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate?

The InChIKey is RGZCVQYCDRTDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-4-33-20(13-16(2)31-33)24(35)30-25-29-19-14-17(23(27)34)15-21(37-3)22(19)32(25)11-8-12-38-26(36)28-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12H2,1-3H3,(H2,27,34)(H,28,36)(H,29,30,35).

What are the key properties of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate?

3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate has a molecular weight of 519.56 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate is sourced from PubChem (CID 175550842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).