butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C37H51N7O7 — CID 66855122

About butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 66855122) has the molecular formula C37H51N7O7 and a molecular weight of 705.86 g/mol. Its IUPAC name is butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 66855122
• Molecular Formula: C37H51N7O7
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.38
• IUPAC Name: butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CC2CCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C37H51N7O7/c1-2-3-22-50-37(49)42-20-18-41(19-21-42)36(48)30(23-26-10-7-11-26)39-34(46)29-24-33(44(40-29)28-14-5-4-6-15-28)51-25-32(45)43-17-9-16-31(43)35(47)38-27-12-8-13-27/h4-6,14-15,24,26-27,30-31H,2-3,7-13,16-23,25H2,1H3,(H,38,47)(H,39,46)
• InChIKey: JLJVKJQDYYAKFE-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
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 butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 66855122) is butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CC2CCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is JLJVKJQDYYAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O7/c1-2-3-22-50-37(49)42-20-18-41(19-21-42)36(48)30(23-26-10-7-11-26)39-34(46)29-24-33(44(40-29)28-14-5-4-6-15-28)51-25-32(45)43-17-9-16-31(43)35(47)38-27-12-8-13-27/h4-6,14-15,24,26-27,30-31H,2-3,7-13,16-23,25H2,1H3,(H,38,47)(H,39,46).

What are the key properties of butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 705.86 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-cyclobutyl-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).