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

C31H35FN4O6 — CID 138716351

IUPAC2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1
InChIInChI=1S/C31H35FN4O6/c1-5-31(6-2,30(40)41)26-15-14-24(21-8-7-9-22(32)17-21)36(26)29(39)19(4)33-27(37)20-10-12-23(13-11-20)42-25-16-18(3)34-35-28(25)38/h7-13,16-17,19,24,26H,5-6,14-15H2,1-4H3,(H,33,37)(H,35,38)(H,40,41)/t19-,24+,26-/m1/s1
InChIKeyFZCKLAWHZQASPY-YZXAJQSBSA-N
MW578.64 g/mol
LogP4.75
Rot. Bonds10

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

2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 138716351) has the molecular formula C31H35FN4O6 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
PubChem CID138716351
Molecular FormulaC31H35FN4O6
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1
InChIInChI=1S/C31H35FN4O6/c1-5-31(6-2,30(40)41)26-15-14-24(21-8-7-9-22(32)17-21)36(26)29(39)19(4)33-27(37)20-10-12-23(13-11-20)42-25-16-18(3)34-35-28(25)38/h7-13,16-17,19,24,26H,5-6,14-15H2,1-4H3,(H,33,37)(H,35,38)(H,40,41)/t19-,24+,26-/m1/s1
InChIKeyFZCKLAWHZQASPY-YZXAJQSBSA-N
XLogP4.75
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid (CID 138716351) is 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid is CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1.
What is the InChIKey of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is FZCKLAWHZQASPY-YZXAJQSBSA-N. The full InChI is InChI=1S/C31H35FN4O6/c1-5-31(6-2,30(40)41)26-15-14-24(21-8-7-9-22(32)17-21)36(26)29(39)19(4)33-27(37)20-10-12-23(13-11-20)42-25-16-18(3)34-35-28(25)38/h7-13,16-17,19,24,26H,5-6,14-15H2,1-4H3,(H,33,37)(H,35,38)(H,40,41)/t19-,24+,26-/m1/s1.
What are the key properties of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid?
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 578.64 g/mol, XLogP of 4.75, 10 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)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138716351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).