acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium

C32H39ClI3N6O8V — CID 161079643

IUPACacetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium
SMILESC.C.CC(=O)Cl.I[V](I)I.NC(Cc1ccccc1)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccn1.O=C(O)c1cnccn1
InChIInChI=1S/C14H13N3O3.C9H11NO2.C5H4N2O2.C2H3ClO.2CH4.3HI.V/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10;10-8(9(11)12)6-7-4-2-1-3-5-7;8-5(9)4-3-6-1-2-7-4;1-2(3)4;;;;;;/h1-7,9,11H,8H2,(H,17,18)(H,19,20);1-5,8H,6,10H2,(H,11,12);1-3H,(H,8,9);1H3;2*1H4;3*1H;/q;;;;;;;;;+3/p-3/t11-;;;;;;;;;/m0........./s1
InChIKeyUFSZBXPRMYPCPR-FXLPSYQVSA-K
MW1102.81 g/mol
LogP6.42
Rot. Bonds9

About acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium

acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium (PubChem CID 161079643) has the molecular formula C32H39ClI3N6O8V and a molecular weight of 1102.81 g/mol. Its IUPAC name is acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium.

Molecular Properties

Compound Nameacetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium
PubChem CID161079643
Molecular FormulaC32H39ClI3N6O8V
Molecular Weight1102.81 g/mol
Exact Mass1101.91
IUPAC Nameacetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium
SMILESC.C.CC(=O)Cl.I[V](I)I.NC(Cc1ccccc1)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccn1.O=C(O)c1cnccn1
InChIInChI=1S/C14H13N3O3.C9H11NO2.C5H4N2O2.C2H3ClO.2CH4.3HI.V/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10;10-8(9(11)12)6-7-4-2-1-3-5-7;8-5(9)4-3-6-1-2-7-4;1-2(3)4;;;;;;/h1-7,9,11H,8H2,(H,17,18)(H,19,20);1-5,8H,6,10H2,(H,11,12);1-3H,(H,8,9);1H3;2*1H4;3*1H;/q;;;;;;;;;+3/p-3/t11-;;;;;;;;;/m0........./s1
InChIKeyUFSZBXPRMYPCPR-FXLPSYQVSA-K
XLogP6.42
TPSA235.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.81
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] pyrazine-2-carboxylate
CID 7985817
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
(2S)-2-(pyrazine-2-carbonylamino)butanedioic acid
CID 112733139
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 68718388
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium?
The IUPAC name of acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium (CID 161079643) is acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium.
What is the SMILES notation for acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium?
The canonical SMILES for acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium is C.C.CC(=O)Cl.I[V](I)I.NC(Cc1ccccc1)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccn1.O=C(O)c1cnccn1.
What is the InChIKey of acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium?
The InChIKey is UFSZBXPRMYPCPR-FXLPSYQVSA-K. The full InChI is InChI=1S/C14H13N3O3.C9H11NO2.C5H4N2O2.C2H3ClO.2CH4.3HI.V/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10;10-8(9(11)12)6-7-4-2-1-3-5-7;8-5(9)4-3-6-1-2-7-4;1-2(3)4;;;;;;/h1-7,9,11H,8H2,(H,17,18)(H,19,20);1-5,8H,6,10H2,(H,11,12);1-3H,(H,8,9);1H3;2*1H4;3*1H;/q;;;;;;;;;+3/p-3/t11-;;;;;;;;;/m0........./s1.
What are the key properties of acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium?
acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium has a molecular weight of 1102.81 g/mol, XLogP of 6.42, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-amino-3-phenylpropanoic acid;methane;(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid;pyrazine-2-carboxylic acid;triiodovanadium is sourced from PubChem (CID 161079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).