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

C30H39N7O7 — CID 66856023

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

ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 66856023) has the molecular formula C30H39N7O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 66856023
• Molecular Formula: C30H39N7O7
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.29
• IUPAC Name: ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H39N7O7/c1-2-43-30(42)35-16-14-34(15-17-35)25(38)19-31-28(40)23-18-27(37(33-23)22-10-4-3-5-11-22)44-20-26(39)36-13-7-12-24(36)29(41)32-21-8-6-9-21/h3-5,10-11,18,21,24H,2,6-9,12-17,19-20H2,1H3,(H,31,40)(H,32,41)
• InChIKey: UDUMLBQHGUPVHT-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 66856023) is ethyl 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 ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate?

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

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

The InChIKey is UDUMLBQHGUPVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O7/c1-2-43-30(42)35-16-14-34(15-17-35)25(38)19-31-28(40)23-18-27(37(33-23)22-10-4-3-5-11-22)44-20-26(39)36-13-7-12-24(36)29(41)32-21-8-6-9-21/h3-5,10-11,18,21,24H,2,6-9,12-17,19-20H2,1H3,(H,31,40)(H,32,41).

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

ethyl 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 609.68 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 66856023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).