methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate

C27H31N3O5 — CID 86759893

IUPACmethyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)C(C(C)C)N(C(C)=O)C=C1c1ccccc1
InChIInChI=1S/C27H31N3O5/c1-18(2)25-26(33)30(23(16-29(25)19(3)31)21-13-9-6-10-14-21)17-24(32)28-22(27(34)35-4)15-20-11-7-5-8-12-20/h5-14,16,18,22,25H,15,17H2,1-4H3,(H,28,32)/t22-,25?/m0/s1
InChIKeyLKSHZVCBTZBOCI-XADRRFQNSA-N
MW477.56 g/mol
LogP2.60
Rot. Bonds8

About methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 86759893) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID86759893
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Namemethyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)C(C(C)C)N(C(C)=O)C=C1c1ccccc1
InChIInChI=1S/C27H31N3O5/c1-18(2)25-26(33)30(23(16-29(25)19(3)31)21-13-9-6-10-14-21)17-24(32)28-22(27(34)35-4)15-20-11-7-5-8-12-20/h5-14,16,18,22,25H,15,17H2,1-4H3,(H,28,32)/t22-,25?/m0/s1
InChIKeyLKSHZVCBTZBOCI-XADRRFQNSA-N
XLogP2.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4-dimethylsilyloxy-3-hydroxy-5,5-dimethyl-1-phenylhexan-2-yl]acetamide
CID 173208427
2-[(2S)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]acetamide
CID 87979058
2-(1-acetyl-2-butan-2-yl-3-oxo-5-phenyl-2H-pyrazin-4-yl)-N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)acetamide
CID 22284374
2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide
CID 22736137
2-[1-acetyl-5-(3-hydroxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]acetic acid
CID 22284329
2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
CID 87979021
N-[(2S)-2-[(2R)-1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-hydroxy-3-phenylpropyl]acetamide
CID 150398217
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
N-[1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetamide
CID 142653564
ethyl 2-[3-oxo-1-(2-phenoxyacetyl)-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
CID 90771332
N-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]acetamide
CID 87978684
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate (CID 86759893) is methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)C(C(C)C)N(C(C)=O)C=C1c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is LKSHZVCBTZBOCI-XADRRFQNSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-18(2)25-26(33)30(23(16-29(25)19(3)31)21-13-9-6-10-14-21)17-24(32)28-22(27(34)35-4)15-20-11-7-5-8-12-20/h5-14,16,18,22,25H,15,17H2,1-4H3,(H,28,32)/t22-,25?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 477.56 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 86759893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).