benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate

C44H38N4O3 — CID 11542046

IUPACbenzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate
SMILESO=C1[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C=CN1C/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C44H38N4O3/c49-42-41(31-35-17-6-1-7-18-35)48(43(50)51-33-36-19-8-2-9-20-36)30-29-46(42)28-16-27-40-32-47(34-45-40)44(37-21-10-3-11-22-37,38-23-12-4-13-24-38)39-25-14-5-15-26-39/h1-27,29-30,32,34,41H,28,31,33H2/b27-16+/t41-/m0/s1
InChIKeyFZXXZAQNUAIYNI-RIMJMQOJSA-N
MW670.81 g/mol
LogP8.30
Rot. Bonds11

About benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate

benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate (PubChem CID 11542046) has the molecular formula C44H38N4O3 and a molecular weight of 670.81 g/mol. Its IUPAC name is benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate
PubChem CID11542046
Molecular FormulaC44H38N4O3
Molecular Weight670.81 g/mol
Exact Mass670.29
IUPAC Namebenzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate
SMILESO=C1[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C=CN1C/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C44H38N4O3/c49-42-41(31-35-17-6-1-7-18-35)48(43(50)51-33-36-19-8-2-9-20-36)30-29-46(42)28-16-27-40-32-47(34-45-40)44(37-21-10-3-11-22-37,38-23-12-4-13-24-38)39-25-14-5-15-26-39/h1-27,29-30,32,34,41H,28,31,33H2/b27-16+/t41-/m0/s1
InChIKeyFZXXZAQNUAIYNI-RIMJMQOJSA-N
XLogP8.30
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 11549206
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677
benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 10185589
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 15342576
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 22013809
(Z)-5-(1-tritylimidazol-4-yl)pent-4-enal
CID 59032667
benzyl carbamate;trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropan-1-amine
CID 67573634
(Z)-6-(1-tritylimidazol-4-yl)hex-5-enal
CID 59032666
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate
CID 139253604
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate (CID 11542046) is benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate is O=C1[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C=CN1C/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate?
The InChIKey is FZXXZAQNUAIYNI-RIMJMQOJSA-N. The full InChI is InChI=1S/C44H38N4O3/c49-42-41(31-35-17-6-1-7-18-35)48(43(50)51-33-36-19-8-2-9-20-36)30-29-46(42)28-16-27-40-32-47(34-45-40)44(37-21-10-3-11-22-37,38-23-12-4-13-24-38)39-25-14-5-15-26-39/h1-27,29-30,32,34,41H,28,31,33H2/b27-16+/t41-/m0/s1.
What are the key properties of benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate?
benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate has a molecular weight of 670.81 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzyl-3-oxo-4-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 11542046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).