methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate

C28H32N6O6 — CID 154941989

About methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate (PubChem CID 154941989) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
• PubChem CID: 154941989
• Molecular Formula: C28H32N6O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24
• IUPAC Name: methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H32N6O6/c1-5-34-22(14-18(2)32-34)25(35)31-27-30-21-15-20(26(36)39-4)16-23(38-3)24(21)33(27)13-9-12-29-28(37)40-17-19-10-7-6-8-11-19/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3,(H,29,37)(H,30,31,35)
• InChIKey: MNDNHDWHKPYOET-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
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 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate (CID 154941989) is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1CCCNC(=O)OCc1ccccc1.

What is the InChIKey of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate?

The InChIKey is MNDNHDWHKPYOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-5-34-22(14-18(2)32-34)25(35)31-27-30-21-15-20(26(36)39-4)16-23(38-3)24(21)33(27)13-9-12-29-28(37)40-17-19-10-7-6-8-11-19/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3,(H,29,37)(H,30,31,35).

What are the key properties of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate?

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 154941989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).