methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate

C23H26N2O4 — CID 4788705

IUPACmethyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N(c2cccc(C)c2C)C1
InChIInChI=1S/C23H26N2O4/c1-15-8-7-11-20(16(15)2)25-14-18(13-21(25)26)22(27)24-19(23(28)29-3)12-17-9-5-4-6-10-17/h4-11,18-19H,12-14H2,1-3H3,(H,24,27)
InChIKeyHCSUBUWVPAELMO-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 4788705) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID4788705
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N(c2cccc(C)c2C)C1
InChIInChI=1S/C23H26N2O4/c1-15-8-7-11-20(16(15)2)25-14-18(13-21(25)26)22(27)24-19(23(28)29-3)12-17-9-5-4-6-10-17/h4-11,18-19H,12-14H2,1-3H3,(H,24,27)
InChIKeyHCSUBUWVPAELMO-UHFFFAOYSA-N
XLogP2.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate (CID 4788705) is methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N(c2cccc(C)c2C)C1.
What is the InChIKey of methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is HCSUBUWVPAELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-8-7-11-20(16(15)2)25-14-18(13-21(25)26)22(27)24-19(23(28)29-3)12-17-9-5-4-6-10-17/h4-11,18-19H,12-14H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 394.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 4788705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).