[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate

C22H23N3O5 — CID 124579099

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C22H23N3O5/c1-15(16-8-4-2-5-9-16)23-19(26)14-30-22(29)18-12-20(27)25(13-18)24-21(28)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,28)/t15-,18-/m0/s1
InChIKeyHHWJDXIBORDEGA-YJBOKZPZSA-N
MW409.44 g/mol
LogP1.60
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579099) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
PubChem CID124579099
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C22H23N3O5/c1-15(16-8-4-2-5-9-16)23-19(26)14-30-22(29)18-12-20(27)25(13-18)24-21(28)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,28)/t15-,18-/m0/s1
InChIKeyHHWJDXIBORDEGA-YJBOKZPZSA-N
XLogP1.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579100
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579800
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166677
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871381
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546627
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 7281656
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067881
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579969
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579365

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate (CID 124579099) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate is C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HHWJDXIBORDEGA-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-15(16-8-4-2-5-9-16)23-19(26)14-30-22(29)18-12-20(27)25(13-18)24-21(28)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,28)/t15-,18-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).