[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate

C26H32N4O3 — CID 88997962

IUPAC[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
SMILESC=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCC2)C1CCNCC(=O)Nc1cnccn1
InChIInChI=1S/C26H32N4O3/c1-2-19-16-22(21(19)10-13-27-18-24(31)30-23-17-28-14-15-29-23)33-25(32)26(11-6-7-12-26)20-8-4-3-5-9-20/h2-5,8-9,14-15,17,19,21-22,27H,1,6-7,10-13,16,18H2,(H,29,30,31)/t19?,21?,22-/m0/s1
InChIKeyQPJJPIHALPSMEF-VTLFHKLASA-N
MW448.57 g/mol
LogP3.64
Rot. Bonds10

About [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate

[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 88997962) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
PubChem CID88997962
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
SMILESC=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCC2)C1CCNCC(=O)Nc1cnccn1
InChIInChI=1S/C26H32N4O3/c1-2-19-16-22(21(19)10-13-27-18-24(31)30-23-17-28-14-15-29-23)33-25(32)26(11-6-7-12-26)20-8-4-3-5-9-20/h2-5,8-9,14-15,17,19,21-22,27H,1,6-7,10-13,16,18H2,(H,29,30,31)/t19?,21?,22-/m0/s1
InChIKeyQPJJPIHALPSMEF-VTLFHKLASA-N
XLogP3.64
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 88997988
[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 89131084
[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate
CID 163922966
[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 143894056
[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70929278
1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 44511798
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 143893411
[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310398
[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 143893416
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87351223
[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 89275431

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate (CID 88997962) is [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate is C=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCC2)C1CCNCC(=O)Nc1cnccn1.
What is the InChIKey of [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is QPJJPIHALPSMEF-VTLFHKLASA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-19-16-22(21(19)10-13-27-18-24(31)30-23-17-28-14-15-29-23)33-25(32)26(11-6-7-12-26)20-8-4-3-5-9-20/h2-5,8-9,14-15,17,19,21-22,27H,1,6-7,10-13,16,18H2,(H,29,30,31)/t19?,21?,22-/m0/s1.
What are the key properties of [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate?
[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 88997962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).