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

C25H33N5O4 — CID 59242341

IUPAC(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-[(1S)-1-phenylethyl]butanamide
SMILESCC(C)[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H33N5O4/c1-17(2)24(25(32)28-18(3)19-9-5-4-6-10-19)29-21-16-26-20(15-27-21)12-13-22(31)30-34-23-11-7-8-14-33-23/h4-6,9-10,12-13,15-18,23-24H,7-8,11,14H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)/b13-12+/t18-,23?,24+/m0/s1
InChIKeyGPCCPGHSGFPYRJ-GSKXOJFZSA-N
MW467.57 g/mol
LogP3.38
Rot. Bonds10

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

(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 59242341) 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-[(1S)-1-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-[(1S)-1-phenylethyl]butanamide
PubChem CID59242341
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-[(1S)-1-phenylethyl]butanamide
SMILESCC(C)[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H33N5O4/c1-17(2)24(25(32)28-18(3)19-9-5-4-6-10-19)29-21-16-26-20(15-27-21)12-13-22(31)30-34-23-11-7-8-14-33-23/h4-6,9-10,12-13,15-18,23-24H,7-8,11,14H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)/b13-12+/t18-,23?,24+/m0/s1
InChIKeyGPCCPGHSGFPYRJ-GSKXOJFZSA-N
XLogP3.38
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.38
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'}

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

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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-[(1S)-1-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-[(1S)-1-phenylethyl]butanamide (CID 59242341) is (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-[(1S)-1-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-[(1S)-1-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-[(1S)-1-phenylethyl]butanamide is CC(C)[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is GPCCPGHSGFPYRJ-GSKXOJFZSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-17(2)24(25(32)28-18(3)19-9-5-4-6-10-19)29-21-16-26-20(15-27-21)12-13-22(31)30-34-23-11-7-8-14-33-23/h4-6,9-10,12-13,15-18,23-24H,7-8,11,14H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)/b13-12+/t18-,23?,24+/m0/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-[(1S)-1-phenylethyl]butanamide?
(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 467.57 g/mol, XLogP of 3.38, 10 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-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 59242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).