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

C35H49N7O8 — CID 66854760

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

butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate (PubChem CID 66854760) has the molecular formula C35H49N7O8 and a molecular weight of 695.82 g/mol. Its IUPAC name is butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate
• PubChem CID: 66854760
• Molecular Formula: C35H49N7O8
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.36
• IUPAC Name: butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCCO)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C35H49N7O8/c1-2-3-22-49-35(48)40-19-17-39(18-20-40)34(47)27(14-9-21-43)37-32(45)28-23-31(42(38-28)26-12-5-4-6-13-26)50-24-30(44)41-16-8-15-29(41)33(46)36-25-10-7-11-25/h4-6,12-13,23,25,27,29,43H,2-3,7-11,14-22,24H2,1H3,(H,36,46)(H,37,45)
• InChIKey: TXCXOAAMMUSZNO-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	1.86
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 butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate (CID 66854760) is butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is TXCXOAAMMUSZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O8/c1-2-3-22-49-35(48)40-19-17-39(18-20-40)34(47)27(14-9-21-43)37-32(45)28-23-31(42(38-28)26-12-5-4-6-13-26)50-24-30(44)41-16-8-15-29(41)33(46)36-25-10-7-11-25/h4-6,12-13,23,25,27,29,43H,2-3,7-11,14-22,24H2,1H3,(H,36,46)(H,37,45).

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

butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate has a molecular weight of 695.82 g/mol, XLogP of 1.86, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-hydroxypentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).