[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate

C28H30N2O8 — CID 139613544

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate
SMILESCCOC(=O)[C@H](C)OC(=O)c1ccc(N2C=CN(c3ccc(C(=O)O[C@@H](C)C(=O)OCC)cc3)C=C2)cc1
InChIInChI=1S/C28H30N2O8/c1-5-35-25(31)19(3)37-27(33)21-7-11-23(12-8-21)29-15-17-30(18-16-29)24-13-9-22(10-14-24)28(34)38-20(4)26(32)36-6-2/h7-20H,5-6H2,1-4H3/t19-,20-/m0/s1
InChIKeyUCEBZRBHLALAFA-PMACEKPBSA-N
MW522.55 g/mol
LogP4.17
Rot. Bonds10

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate (PubChem CID 139613544) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate
PubChem CID139613544
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate
SMILESCCOC(=O)[C@H](C)OC(=O)c1ccc(N2C=CN(c3ccc(C(=O)O[C@@H](C)C(=O)OCC)cc3)C=C2)cc1
InChIInChI=1S/C28H30N2O8/c1-5-35-25(31)19(3)37-27(33)21-7-11-23(12-8-21)29-15-17-30(18-16-29)24-13-9-22(10-14-24)28(34)38-20(4)26(32)36-6-2/h7-20H,5-6H2,1-4H3/t19-,20-/m0/s1
InChIKeyUCEBZRBHLALAFA-PMACEKPBSA-N
XLogP4.17
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
CID 19746975
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275011
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275153
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate (CID 139613544) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate is CCOC(=O)[C@H](C)OC(=O)c1ccc(N2C=CN(c3ccc(C(=O)O[C@@H](C)C(=O)OCC)cc3)C=C2)cc1.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate?
The InChIKey is UCEBZRBHLALAFA-PMACEKPBSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-5-35-25(31)19(3)37-27(33)21-7-11-23(12-8-21)29-15-17-30(18-16-29)24-13-9-22(10-14-24)28(34)38-20(4)26(32)36-6-2/h7-20H,5-6H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate has a molecular weight of 522.55 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate is sourced from PubChem (CID 139613544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).