2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid

C20H20N2O5 — CID 70059112

IUPAC2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid
SMILESO=C(O)CC1C(=O)N(CCc2ccccc2)Cc2ccccc2N1C(=O)O
InChIInChI=1S/C20H20N2O5/c23-18(24)12-17-19(25)21(11-10-14-6-2-1-3-7-14)13-15-8-4-5-9-16(15)22(17)20(26)27/h1-9,17H,10-13H2,(H,23,24)(H,26,27)
InChIKeyCDYLYAAMDUUQCR-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.60
Rot. Bonds5

About 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid

2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid (PubChem CID 70059112) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid
PubChem CID70059112
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid
SMILESO=C(O)CC1C(=O)N(CCc2ccccc2)Cc2ccccc2N1C(=O)O
InChIInChI=1S/C20H20N2O5/c23-18(24)12-17-19(25)21(11-10-14-6-2-1-3-7-14)13-15-8-4-5-9-16(15)22(17)20(26)27/h1-9,17H,10-13H2,(H,23,24)(H,26,27)
InChIKeyCDYLYAAMDUUQCR-UHFFFAOYSA-N
XLogP2.60
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid (CID 70059112) is 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid is O=C(O)CC1C(=O)N(CCc2ccccc2)Cc2ccccc2N1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid?
The InChIKey is CDYLYAAMDUUQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18(24)12-17-19(25)21(11-10-14-6-2-1-3-7-14)13-15-8-4-5-9-16(15)22(17)20(26)27/h1-9,17H,10-13H2,(H,23,24)(H,26,27).
What are the key properties of 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid?
2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid is sourced from PubChem (CID 70059112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).