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

C32H44N8O7 — CID 66854919

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

ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate (PubChem CID 66854919) has the molecular formula C32H44N8O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
• PubChem CID: 66854919
• Molecular Formula: C32H44N8O7
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.33
• IUPAC Name: ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCN)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H44N8O7/c1-2-46-32(45)38-18-16-37(17-19-38)31(44)24(13-14-33)35-29(42)25-20-28(40(36-25)23-10-4-3-5-11-23)47-21-27(41)39-15-7-12-26(39)30(43)34-22-8-6-9-22/h3-5,10-11,20,22,24,26H,2,6-9,12-19,21,33H2,1H3,(H,34,43)(H,35,42)/t24-,26-/m0/s1
• InChIKey: JGRJIVAEGYYUJZ-AHWVRZQESA-N
• XLogP: 0.66
• TPSA: 181.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate (CID 66854919) is ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCN)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

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

The InChIKey is JGRJIVAEGYYUJZ-AHWVRZQESA-N. The full InChI is InChI=1S/C32H44N8O7/c1-2-46-32(45)38-18-16-37(17-19-38)31(44)24(13-14-33)35-29(42)25-20-28(40(36-25)23-10-4-3-5-11-23)47-21-27(41)39-15-7-12-26(39)30(43)34-22-8-6-9-22/h3-5,10-11,20,22,24,26H,2,6-9,12-19,21,33H2,1H3,(H,34,43)(H,35,42)/t24-,26-/m0/s1.

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

ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 0.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).