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

C32H43N7O8 — CID 66855272

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

2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 66855272) has the molecular formula C32H43N7O8 and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 66855272
• Molecular Formula: C32H43N7O8
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.32
• IUPAC Name: 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCOCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H43N7O8/c1-2-45-18-19-46-32(44)37-16-14-36(15-17-37)27(40)21-33-30(42)25-20-29(39(35-25)24-10-4-3-5-11-24)47-22-28(41)38-13-7-12-26(38)31(43)34-23-8-6-9-23/h3-5,10-11,20,23,26H,2,6-9,12-19,21-22H2,1H3,(H,33,42)(H,34,43)
• InChIKey: MIZSMGGDTHDBST-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
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 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 66855272) is 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is MIZSMGGDTHDBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O8/c1-2-45-18-19-46-32(44)37-16-14-36(15-17-37)27(40)21-33-30(42)25-20-29(39(35-25)24-10-4-3-5-11-24)47-22-28(41)38-13-7-12-26(38)31(43)34-23-8-6-9-23/h3-5,10-11,20,23,26H,2,6-9,12-19,21-22H2,1H3,(H,33,42)(H,34,43).

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

2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 653.74 g/mol, XLogP of 0.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).