[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate

C21H22N2O4 — CID 9115117

IUPAC[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)OCC(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-13(2)19(14-7-5-4-6-8-14)20(25)27-12-18(24)15-9-10-16-17(11-15)23-21(26)22-16/h4-11,13,19H,3,12H2,1-2H3,(H2,22,23,26)/t13-,19+/m1/s1
InChIKeyUCNBNLILPWWBTM-YJYMSZOUSA-N
MW366.42 g/mol
LogP3.41
Rot. Bonds7

About [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate

[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate (PubChem CID 9115117) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
PubChem CID9115117
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)OCC(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-13(2)19(14-7-5-4-6-8-14)20(25)27-12-18(24)15-9-10-16-17(11-15)23-21(26)22-16/h4-11,13,19H,3,12H2,1-2H3,(H2,22,23,26)/t13-,19+/m1/s1
InChIKeyUCNBNLILPWWBTM-YJYMSZOUSA-N
XLogP3.41
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772639
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772337
[2-(carbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772578
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 9111267
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772689
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7773023
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 9101476
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772303
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate (CID 9115117) is [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate is CC[C@@H](C)[C@H](C(=O)OCC(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The InChIKey is UCNBNLILPWWBTM-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-13(2)19(14-7-5-4-6-8-14)20(25)27-12-18(24)15-9-10-16-17(11-15)23-21(26)22-16/h4-11,13,19H,3,12H2,1-2H3,(H2,22,23,26)/t13-,19+/m1/s1.
What are the key properties of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate has a molecular weight of 366.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 9115117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).