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

C19H28N4O3 — CID 59242303

IUPACmethyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H28N4O3/c1-3-16(19(25)22-14-8-6-4-5-7-9-14)23-17-13-20-15(12-21-17)10-11-18(24)26-2/h10-14,16H,3-9H2,1-2H3,(H,21,23)(H,22,25)/b11-10+/t16-/m1/s1
InChIKeyPLXKCRDGORZOHN-SIFUEBAJSA-N
MW360.46 g/mol
LogP2.69
Rot. Bonds7

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

methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242303) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242303
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H28N4O3/c1-3-16(19(25)22-14-8-6-4-5-7-9-14)23-17-13-20-15(12-21-17)10-11-18(24)26-2/h10-14,16H,3-9H2,1-2H3,(H,21,23)(H,22,25)/b11-10+/t16-/m1/s1
InChIKeyPLXKCRDGORZOHN-SIFUEBAJSA-N
XLogP2.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242303) is methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is CC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)NC1CCCCCC1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is PLXKCRDGORZOHN-SIFUEBAJSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-16(19(25)22-14-8-6-4-5-7-9-14)23-17-13-20-15(12-21-17)10-11-18(24)26-2/h10-14,16H,3-9H2,1-2H3,(H,21,23)(H,22,25)/b11-10+/t16-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 360.46 g/mol, XLogP of 2.69, 7 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)-1-(cycloheptylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).