methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C21H26N4O3 — CID 59242342

IUPACmethyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@@H](C(=O)NCCc2ccccc2)C(C)C)cn1
InChIInChI=1S/C21H26N4O3/c1-15(2)20(21(27)22-12-11-16-7-5-4-6-8-16)25-18-14-23-17(13-24-18)9-10-19(26)28-3/h4-10,13-15,20H,11-12H2,1-3H3,(H,22,27)(H,24,25)/b10-9+/t20-/m1/s1
InChIKeyQDZIRHPCRUIHJF-SQUSKLHYSA-N
MW382.46 g/mol
LogP2.46
Rot. Bonds9

About methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242342) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242342
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@@H](C(=O)NCCc2ccccc2)C(C)C)cn1
InChIInChI=1S/C21H26N4O3/c1-15(2)20(21(27)22-12-11-16-7-5-4-6-8-16)25-18-14-23-17(13-24-18)9-10-19(26)28-3/h4-10,13-15,20H,11-12H2,1-3H3,(H,22,27)(H,24,25)/b10-9+/t20-/m1/s1
InChIKeyQDZIRHPCRUIHJF-SQUSKLHYSA-N
XLogP2.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide
CID 59242384
methyl (E)-3-[5-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242422
methyl 3-[5-[[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91236290
methyl (E)-3-[5-[[(2R)-1-anilino-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242357
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91606424
methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate
CID 59242352
methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242473
methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90713256
(2R)-N-cyclohexyl-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-3-methylbutanamide
CID 136651794
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
N-(2-phenylethyl)-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764076

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242342) is methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@@H](C(=O)NCCc2ccccc2)C(C)C)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is QDZIRHPCRUIHJF-SQUSKLHYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(2)20(21(27)22-12-11-16-7-5-4-6-8-16)25-18-14-23-17(13-24-18)9-10-19(26)28-3/h4-10,13-15,20H,11-12H2,1-3H3,(H,22,27)(H,24,25)/b10-9+/t20-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).