ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

C40H50N6O10 — CID 66855277

About ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 66855277) has the molecular formula C40H50N6O10 and a molecular weight of 774.87 g/mol. Its IUPAC name is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 66855277
• Molecular Formula: C40H50N6O10
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.36
• IUPAC Name: ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)N3CCC(C(=O)OCc4ccccc4)C3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C40H50N6O10/c1-5-53-39(52)44-22-20-43(21-23-44)37(50)31(16-17-35(48)56-40(2,3)4)41-36(49)32-24-34(46(42-32)30-14-10-7-11-15-30)54-27-33(47)45-19-18-29(25-45)38(51)55-26-28-12-8-6-9-13-28/h6-15,24,29,31H,5,16-23,25-27H2,1-4H3,(H,41,49)
• InChIKey: NWJIWEOBMFFENJ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 178.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (CID 66855277) is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)N3CCC(C(=O)OCc4ccccc4)C3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is NWJIWEOBMFFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O10/c1-5-53-39(52)44-22-20-43(21-23-44)37(50)31(16-17-35(48)56-40(2,3)4)41-36(49)32-24-34(46(42-32)30-14-10-7-11-15-30)54-27-33(47)45-19-18-29(25-45)38(51)55-26-28-12-8-6-9-13-28/h6-15,24,29,31H,5,16-23,25-27H2,1-4H3,(H,41,49).

What are the key properties of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 774.87 g/mol, XLogP of 3.36, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).