[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate

C22H23N3O5 — CID 9166626

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1
InChIInChI=1S/C22H23N3O5/c1-14-8-15(2)10-18(9-14)23-19(26)13-30-22(29)17-11-20(27)25(12-17)24-21(28)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyKVLKLLRPALKHIU-KRWDZBQOSA-N
MW409.44 g/mol
LogP1.98
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate (PubChem CID 9166626) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
PubChem CID9166626
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1
InChIInChI=1S/C22H23N3O5/c1-14-8-15(2)10-18(9-14)23-19(26)13-30-22(29)17-11-20(27)25(12-17)24-21(28)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyKVLKLLRPALKHIU-KRWDZBQOSA-N
XLogP1.98
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166677
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
(2-anilino-2-oxoethyl) (3R)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9168892
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579099
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579100
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169237
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579969
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169022
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124578842
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580423

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate (CID 9166626) is [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KVLKLLRPALKHIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-8-15(2)10-18(9-14)23-19(26)13-30-22(29)17-11-20(27)25(12-17)24-21(28)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9166626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).