1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride

C20H27ClN2O6 — CID 45263127

IUPAC1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)CCC1C(=O)O.Cl
InChIInChI=1S/C20H26N2O6.ClH/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23;/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26);1H
InChIKeyDPGZZLUGZDFPTR-UHFFFAOYSA-N
MW426.90 g/mol
LogP1.55
Rot. Bonds9

About 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 45263127) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID45263127
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Name1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)CCC1C(=O)O.Cl
InChIInChI=1S/C20H26N2O6.ClH/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23;/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26);1H
InChIKeyDPGZZLUGZDFPTR-UHFFFAOYSA-N
XLogP1.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride (CID 45263127) is 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)CCC1C(=O)O.Cl.
What is the InChIKey of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is DPGZZLUGZDFPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6.ClH/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23;/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26);1H.
What are the key properties of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-5-oxopyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).