2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid

C24H35FN2O5 — CID 138715874

IUPAC2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C
InChIInChI=1S/C24H35FN2O5/c1-7-24(8-2,21(29)30)19-13-12-18(16-10-9-11-17(25)14-16)27(19)20(28)15(3)26-22(31)32-23(4,5)6/h9-11,14-15,18-19H,7-8,12-13H2,1-6H3,(H,26,31)(H,29,30)/t15-,18+,19-/m1/s1
InChIKeyLHPKGMMARLEYRL-AYOQOUSVSA-N
MW450.55 g/mol
LogP4.66
Rot. Bonds7

About 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid

2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 138715874) has the molecular formula C24H35FN2O5 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
PubChem CID138715874
Molecular FormulaC24H35FN2O5
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C
InChIInChI=1S/C24H35FN2O5/c1-7-24(8-2,21(29)30)19-13-12-18(16-10-9-11-17(25)14-16)27(19)20(28)15(3)26-22(31)32-23(4,5)6/h9-11,14-15,18-19H,7-8,12-13H2,1-6H3,(H,26,31)(H,29,30)/t15-,18+,19-/m1/s1
InChIKeyLHPKGMMARLEYRL-AYOQOUSVSA-N
XLogP4.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid (CID 138715874) is 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C.
What is the InChIKey of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is LHPKGMMARLEYRL-AYOQOUSVSA-N. The full InChI is InChI=1S/C24H35FN2O5/c1-7-24(8-2,21(29)30)19-13-12-18(16-10-9-11-17(25)14-16)27(19)20(28)15(3)26-22(31)32-23(4,5)6/h9-11,14-15,18-19H,7-8,12-13H2,1-6H3,(H,26,31)(H,29,30)/t15-,18+,19-/m1/s1.
What are the key properties of 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid?
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 450.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138715874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).