tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate

C25H35N7O5 — CID 131997742

About tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate

tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate (PubChem CID 131997742) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate
• PubChem CID: 131997742
• Molecular Formula: C25H35N7O5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.27
• IUPAC Name: tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h12-14H,7-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)
• InChIKey: GKBNCHFXERWSCQ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 155.39 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	513.60
LogP ≤ 5	3.23
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 tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate (CID 131997742) is tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?

The InChIKey is GKBNCHFXERWSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h12-14H,7-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34).

What are the key properties of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?

tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate has a molecular weight of 513.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate is sourced from PubChem (CID 131997742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).