(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide

C25H33N5O4 — CID 59242384

IUPAC(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide
SMILESCC(C)[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H33N5O4/c1-18(2)24(25(32)26-14-13-19-8-4-3-5-9-19)29-21-17-27-20(16-28-21)11-12-22(31)30-34-23-10-6-7-15-33-23/h3-5,8-9,11-12,16-18,23-24H,6-7,10,13-15H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/b12-11+/t23?,24-/m1/s1
InChIKeyMIECBLVCZNKJSB-CLWHVFMJSA-N
MW467.57 g/mol
LogP2.86
Rot. Bonds11

About (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide

(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide (PubChem CID 59242384) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide
PubChem CID59242384
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide
SMILESCC(C)[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H33N5O4/c1-18(2)24(25(32)26-14-13-19-8-4-3-5-9-19)29-21-17-27-20(16-28-21)11-12-22(31)30-34-23-10-6-7-15-33-23/h3-5,8-9,11-12,16-18,23-24H,6-7,10,13-15H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/b12-11+/t23?,24-/m1/s1
InChIKeyMIECBLVCZNKJSB-CLWHVFMJSA-N
XLogP2.86
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide (CID 59242384) is (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide is CC(C)[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide?
The InChIKey is MIECBLVCZNKJSB-CLWHVFMJSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-18(2)24(25(32)26-14-13-19-8-4-3-5-9-19)29-21-17-27-20(16-28-21)11-12-22(31)30-34-23-10-6-7-15-33-23/h3-5,8-9,11-12,16-18,23-24H,6-7,10,13-15H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/b12-11+/t23?,24-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide?
(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide has a molecular weight of 467.57 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 59242384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).