benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate

C35H37FN2O5 — CID 138716095

IUPACbenzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
SMILESCC[C@H](C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(CC)(CC)C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H37FN2O5/c1-4-28(38-31(39)26-17-10-11-18-27(26)32(38)40)33(41)37-29(24-15-12-16-25(36)21-24)19-20-30(37)35(5-2,6-3)34(42)43-22-23-13-8-7-9-14-23/h7-18,21,28-30H,4-6,19-20,22H2,1-3H3/t28-,29+,30-/m1/s1
InChIKeyBYYTWTUDKNIJHF-DYIKCSJPSA-N
MW584.69 g/mol
LogP6.48
Rot. Bonds10

About benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate

benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate (PubChem CID 138716095) has the molecular formula C35H37FN2O5 and a molecular weight of 584.69 g/mol. Its IUPAC name is benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
PubChem CID138716095
Molecular FormulaC35H37FN2O5
Molecular Weight584.69 g/mol
Exact Mass584.27
IUPAC Namebenzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
SMILESCC[C@H](C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(CC)(CC)C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H37FN2O5/c1-4-28(38-31(39)26-17-10-11-18-27(26)32(38)40)33(41)37-29(24-15-12-16-25(36)21-24)19-20-30(37)35(5-2,6-3)34(42)43-22-23-13-8-7-9-14-23/h7-18,21,28-30H,4-6,19-20,22H2,1-3H3/t28-,29+,30-/m1/s1
InChIKeyBYYTWTUDKNIJHF-DYIKCSJPSA-N
XLogP6.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
The IUPAC name of benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate (CID 138716095) is benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate.
What is the SMILES notation for benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
The canonical SMILES for benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate is CC[C@H](C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(CC)(CC)C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
The InChIKey is BYYTWTUDKNIJHF-DYIKCSJPSA-N. The full InChI is InChI=1S/C35H37FN2O5/c1-4-28(38-31(39)26-17-10-11-18-27(26)32(38)40)33(41)37-29(24-15-12-16-25(36)21-24)19-20-30(37)35(5-2,6-3)34(42)43-22-23-13-8-7-9-14-23/h7-18,21,28-30H,4-6,19-20,22H2,1-3H3/t28-,29+,30-/m1/s1.
What are the key properties of benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate has a molecular weight of 584.69 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate is sourced from PubChem (CID 138716095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).