3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid

C24H23N3O5 — CID 71024555

IUPAC3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid
SMILESC[C@@H](C[C@H]1C=CCN1C(=O)OCc1ccccc1)n1c(=O)c(C(=O)O)nc2ccccc21
InChIInChI=1S/C24H23N3O5/c1-16(27-20-12-6-5-11-19(20)25-21(22(27)28)23(29)30)14-18-10-7-13-26(18)24(31)32-15-17-8-3-2-4-9-17/h2-12,16,18H,13-15H2,1H3,(H,29,30)/t16-,18+/m0/s1
InChIKeyRQYZIAPTVAZUEB-FUHWJXTLSA-N
MW433.46 g/mol
LogP3.62
Rot. Bonds6

About 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid

3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid (PubChem CID 71024555) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid
PubChem CID71024555
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid
SMILESC[C@@H](C[C@H]1C=CCN1C(=O)OCc1ccccc1)n1c(=O)c(C(=O)O)nc2ccccc21
InChIInChI=1S/C24H23N3O5/c1-16(27-20-12-6-5-11-19(20)25-21(22(27)28)23(29)30)14-18-10-7-13-26(18)24(31)32-15-17-8-3-2-4-9-17/h2-12,16,18H,13-15H2,1H3,(H,29,30)/t16-,18+/m0/s1
InChIKeyRQYZIAPTVAZUEB-FUHWJXTLSA-N
XLogP3.62
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182
4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 134250754
4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane
CID 143769661
benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524
benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102455891
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid?
The IUPAC name of 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid (CID 71024555) is 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid is C[C@@H](C[C@H]1C=CCN1C(=O)OCc1ccccc1)n1c(=O)c(C(=O)O)nc2ccccc21.
What is the InChIKey of 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid?
The InChIKey is RQYZIAPTVAZUEB-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16(27-20-12-6-5-11-19(20)25-21(22(27)28)23(29)30)14-18-10-7-13-26(18)24(31)32-15-17-8-3-2-4-9-17/h2-12,16,18H,13-15H2,1H3,(H,29,30)/t16-,18+/m0/s1.
What are the key properties of 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid?
3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 71024555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).