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

C33H44N8O8 — CID 66855470

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

ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 66855470) has the molecular formula C33H44N8O8 and a molecular weight of 680.76 g/mol. Its IUPAC name is ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 66855470
• Molecular Formula: C33H44N8O8
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.33
• IUPAC Name: ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CNC(C)=O)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H44N8O8/c1-3-48-33(47)39-17-15-38(16-18-39)32(46)26(20-34-22(2)42)36-30(44)25-19-29(41(37-25)24-11-5-4-6-12-24)49-21-28(43)40-14-8-13-27(40)31(45)35-23-9-7-10-23/h4-6,11-12,19,23,26-27H,3,7-10,13-18,20-21H2,1-2H3,(H,34,42)(H,35,45)(H,36,44)
• InChIKey: RLSRGSAWLGNGIU-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 184.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 66855470) is ethyl 4-[3-acetamido-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 ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

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

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

The InChIKey is RLSRGSAWLGNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O8/c1-3-48-33(47)39-17-15-38(16-18-39)32(46)26(20-34-22(2)42)36-30(44)25-19-29(41(37-25)24-11-5-4-6-12-24)49-21-28(43)40-14-8-13-27(40)31(45)35-23-9-7-10-23/h4-6,11-12,19,23,26-27H,3,7-10,13-18,20-21H2,1-2H3,(H,34,42)(H,35,45)(H,36,44).

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

ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 680.76 g/mol, XLogP of 0.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).