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

C33H40N4O6 — CID 138716353

IUPAC2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid
SMILESCC[C@@H](NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(C)c1)C(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(CC)(CC)C(=O)O
InChIInChI=1S/C33H40N4O6/c1-6-24(34-29(38)23-14-16-26(20(4)18-23)43-27-19-21(5)35-36-30(27)39)31(40)37-25(22-12-10-9-11-13-22)15-17-28(37)33(7-2,8-3)32(41)42/h9-14,16,18-19,24-25,28H,6-8,15,17H2,1-5H3,(H,34,38)(H,36,39)(H,41,42)/t24-,25+,28-/m1/s1
InChIKeyCIMBXCBVMDDYQS-CERRFVOPSA-N
MW588.71 g/mol
LogP5.31
Rot. Bonds11

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

2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid (PubChem CID 138716353) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid
PubChem CID138716353
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid
SMILESCC[C@@H](NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(C)c1)C(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(CC)(CC)C(=O)O
InChIInChI=1S/C33H40N4O6/c1-6-24(34-29(38)23-14-16-26(20(4)18-23)43-27-19-21(5)35-36-30(27)39)31(40)37-25(22-12-10-9-11-13-22)15-17-28(37)33(7-2,8-3)32(41)42/h9-14,16,18-19,24-25,28H,6-8,15,17H2,1-5H3,(H,34,38)(H,36,39)(H,41,42)/t24-,25+,28-/m1/s1
InChIKeyCIMBXCBVMDDYQS-CERRFVOPSA-N
XLogP5.31
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid (CID 138716353) is 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid is CC[C@@H](NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(C)c1)C(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
The InChIKey is CIMBXCBVMDDYQS-CERRFVOPSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-6-24(34-29(38)23-14-16-26(20(4)18-23)43-27-19-21(5)35-36-30(27)39)31(40)37-25(22-12-10-9-11-13-22)15-17-28(37)33(7-2,8-3)32(41)42/h9-14,16,18-19,24-25,28H,6-8,15,17H2,1-5H3,(H,34,38)(H,36,39)(H,41,42)/t24-,25+,28-/m1/s1.
What are the key properties of 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid has a molecular weight of 588.71 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2R,5S)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]butanoyl]-5-phenylpyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138716353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).