propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate

C36H43N3O12 — CID 154442552

IUPACpropan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate
SMILESCC(=O)Oc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[C@@H](Cc2ccccc2)C(N)(O)C(=O)OC(C)C)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C36H43N3O12/c1-19(2)32-34(45)39(18-29(44)27(14-25-12-10-9-11-13-25)36(37,47)35(46)48-20(3)4)28(17-38(32)21(5)40)26-15-30(49-22(6)41)33(51-24(8)43)31(16-26)50-23(7)42/h9-13,15-17,19-20,27,32,47H,14,18,37H2,1-8H3/t27-,32?,36?/m1/s1
InChIKeyDIAUZVHSTHXMSA-GYMSQBMPSA-N
MW709.75 g/mol
LogP2.50
Rot. Bonds13

About propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate

propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate (PubChem CID 154442552) has the molecular formula C36H43N3O12 and a molecular weight of 709.75 g/mol. Its IUPAC name is propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate
PubChem CID154442552
Molecular FormulaC36H43N3O12
Molecular Weight709.75 g/mol
Exact Mass709.28
IUPAC Namepropan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate
SMILESCC(=O)Oc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[C@@H](Cc2ccccc2)C(N)(O)C(=O)OC(C)C)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C36H43N3O12/c1-19(2)32-34(45)39(18-29(44)27(14-25-12-10-9-11-13-25)36(37,47)35(46)48-20(3)4)28(17-38(32)21(5)40)26-15-30(49-22(6)41)33(51-24(8)43)31(16-26)50-23(7)42/h9-13,15-17,19-20,27,32,47H,14,18,37H2,1-8H3/t27-,32?,36?/m1/s1
InChIKeyDIAUZVHSTHXMSA-GYMSQBMPSA-N
XLogP2.50
TPSA209.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate
CID 86759893
1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one
CID 173224243
2-[1-acetyl-5-(3-hydroxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]acetic acid
CID 22284329
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
ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 151784187
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
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-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-[(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
N-[(2S)-2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(4,5-dihydro-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
CID 150682020
ethyl 2-[3-oxo-1-(2-phenoxyacetyl)-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
CID 90771332
propan-2-yl (3S)-3-[acetyl-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]amino]-2-hydroxy-4-phenylbutanoate
CID 90814110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate?
The IUPAC name of propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate (CID 154442552) is propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate?
The canonical SMILES for propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate is CC(=O)Oc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[C@@H](Cc2ccccc2)C(N)(O)C(=O)OC(C)C)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate?
The InChIKey is DIAUZVHSTHXMSA-GYMSQBMPSA-N. The full InChI is InChI=1S/C36H43N3O12/c1-19(2)32-34(45)39(18-29(44)27(14-25-12-10-9-11-13-25)36(37,47)35(46)48-20(3)4)28(17-38(32)21(5)40)26-15-30(49-22(6)41)33(51-24(8)43)31(16-26)50-23(7)42/h9-13,15-17,19-20,27,32,47H,14,18,37H2,1-8H3/t27-,32?,36?/m1/s1.
What are the key properties of propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate?
propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate has a molecular weight of 709.75 g/mol, XLogP of 2.50, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-5-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-triacetyloxyphenyl)-2H-pyrazin-4-yl]-2-amino-3-benzyl-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 154442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).