benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate

C39H44N4O6 — CID 138716429

About benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate

benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate (PubChem CID 138716429) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate.

Molecular Properties

• Compound Name: benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate
• PubChem CID: 138716429
• Molecular Formula: C39H44N4O6
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.33
• IUPAC Name: benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate
• SMILES: CC[C@@H](NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1)C(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(CC)(CC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H44N4O6/c1-5-31(40-35(44)29-18-20-30(21-19-29)49-33-24-26(4)41-42-36(33)45)37(46)43-32(28-16-12-9-13-17-28)22-23-34(43)39(6-2,7-3)38(47)48-25-27-14-10-8-11-15-27/h8-21,24,31-32,34H,5-7,22-23,25H2,1-4H3,(H,40,44)(H,42,45)/t31-,32+,34-/m1/s1
• InChIKey: QJWCTUZTCPXHHC-HWIYEDSRSA-N
• XLogP: 6.66
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate?

The IUPAC name of benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate (CID 138716429) is benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate.

What is the SMILES notation for benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate?

The canonical SMILES for benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate is CC[C@@H](NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1)C(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(CC)(CC)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate?

The InChIKey is QJWCTUZTCPXHHC-HWIYEDSRSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-5-31(40-35(44)29-18-20-30(21-19-29)49-33-24-26(4)41-42-36(33)45)37(46)43-32(28-16-12-9-13-17-28)22-23-34(43)39(6-2,7-3)38(47)48-25-27-14-10-8-11-15-27/h8-21,24,31-32,34H,5-7,22-23,25H2,1-4H3,(H,40,44)(H,42,45)/t31-,32+,34-/m1/s1.

What are the key properties of benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate?

benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate has a molecular weight of 664.80 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoate is sourced from PubChem (CID 138716429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).