ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate

C34H47N7O8 — CID 66856952

About ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate (PubChem CID 66856952) has the molecular formula C34H47N7O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
• PubChem CID: 66856952
• Molecular Formula: C34H47N7O8
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.35
• IUPAC Name: ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCCCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H47N7O8/c1-2-48-34(47)39-19-17-38(18-20-39)33(46)26(14-6-7-21-42)36-31(44)27-22-30(41(37-27)25-12-4-3-5-13-25)49-23-29(43)40-16-9-15-28(40)32(45)35-24-10-8-11-24/h3-5,12-13,22,24,26,28,42H,2,6-11,14-21,23H2,1H3,(H,35,45)(H,36,44)/t26-,28-/m0/s1
• InChIKey: ODBAAHFXGCBHDI-XCZPVHLTSA-N
• XLogP: 1.47
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	1.47
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 ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate (CID 66856952) is ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCCCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?

The InChIKey is ODBAAHFXGCBHDI-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H47N7O8/c1-2-48-34(47)39-19-17-38(18-20-39)33(46)26(14-6-7-21-42)36-31(44)27-22-30(41(37-27)25-12-4-3-5-13-25)49-23-29(43)40-16-9-15-28(40)32(45)35-24-10-8-11-24/h3-5,12-13,22,24,26,28,42H,2,6-11,14-21,23H2,1H3,(H,35,45)(H,36,44)/t26-,28-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate has a molecular weight of 681.79 g/mol, XLogP of 1.47, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66856952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).