3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate

C27H37N7O6 — CID 175550844

About 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate

3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate (PubChem CID 175550844) has the molecular formula C27H37N7O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate
• PubChem CID: 175550844
• Molecular Formula: C27H37N7O6
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.28
• IUPAC Name: 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1CCCOC(=O)NC(C)(C)C
• InChI: InChI=1S/C27H37N7O6/c1-6-34-20(10-16(2)32-34)24(36)30-25-29-19-11-18(23(28)35)12-21(40-15-17-13-38-14-17)22(19)33(25)8-7-9-39-26(37)31-27(3,4)5/h10-12,17H,6-9,13-15H2,1-5H3,(H2,28,35)(H,31,37)(H,29,30,36)
• InChIKey: NIUKDWYNAQIUPR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
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 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate?

The IUPAC name of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate (CID 175550844) is 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate.

What is the SMILES notation for 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate?

The canonical SMILES for 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1CCCOC(=O)NC(C)(C)C.

What is the InChIKey of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate?

The InChIKey is NIUKDWYNAQIUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O6/c1-6-34-20(10-16(2)32-34)24(36)30-25-29-19-11-18(23(28)35)12-21(40-15-17-13-38-14-17)22(19)33(25)8-7-9-39-26(37)31-27(3,4)5/h10-12,17H,6-9,13-15H2,1-5H3,(H2,28,35)(H,31,37)(H,29,30,36).

What are the key properties of 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate?

3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate has a molecular weight of 555.64 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]propyl N-tert-butylcarbamate is sourced from PubChem (CID 175550844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).