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

C26H31N7O4 — CID 154942080

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

benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate (PubChem CID 154942080) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
• PubChem CID: 154942080
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(N)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H31N7O4/c1-4-33-21(13-17(2)31-33)24(34)30-25-29-20-14-19(27)15-22(36-3)23(20)32(25)12-8-11-28-26(35)37-16-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12,16,27H2,1-3H3,(H,28,35)(H,29,30,34)
• InChIKey: DVBWBEXXMKPLCB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate (CID 154942080) is benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate.

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

The canonical SMILES for benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(N)cc(OC)c2n1CCCNC(=O)OCc1ccccc1.

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

The InChIKey is DVBWBEXXMKPLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-4-33-21(13-17(2)31-33)24(34)30-25-29-20-14-19(27)15-22(36-3)23(20)32(25)12-8-11-28-26(35)37-16-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12,16,27H2,1-3H3,(H,28,35)(H,29,30,34).

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

benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 154942080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).