methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C18H28N4O3 — CID 59242197

IUPACmethyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@@H](C(=O)N[C@@H](C)C(C)C)C(C)C)cn1
InChIInChI=1S/C18H28N4O3/c1-11(2)13(5)21-18(24)17(12(3)4)22-15-10-19-14(9-20-15)7-8-16(23)25-6/h7-13,17H,1-6H3,(H,20,22)(H,21,24)/b8-7+/t13-,17+/m0/s1
InChIKeyATDDCYVJOUHKOO-UDBCLFQLSA-N
MW348.45 g/mol
LogP2.26
Rot. Bonds8

About methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242197) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242197
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@@H](C(=O)N[C@@H](C)C(C)C)C(C)C)cn1
InChIInChI=1S/C18H28N4O3/c1-11(2)13(5)21-18(24)17(12(3)4)22-15-10-19-14(9-20-15)7-8-16(23)25-6/h7-13,17H,1-6H3,(H,20,22)(H,21,24)/b8-7+/t13-,17+/m0/s1
InChIKeyATDDCYVJOUHKOO-UDBCLFQLSA-N
XLogP2.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242197) is methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@@H](C(=O)N[C@@H](C)C(C)C)C(C)C)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is ATDDCYVJOUHKOO-UDBCLFQLSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-11(2)13(5)21-18(24)17(12(3)4)22-15-10-19-14(9-20-15)7-8-16(23)25-6/h7-13,17H,1-6H3,(H,20,22)(H,21,24)/b8-7+/t13-,17+/m0/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 348.45 g/mol, XLogP of 2.26, 8 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-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).