[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

C20H27N3O4 — CID 8647827

IUPAC[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCCCCCNC(=O)COC(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C
InChIInChI=1S/C20H27N3O4/c1-5-6-7-10-21-19(24)13-26-20(25)9-8-17-11-14(2)23(16(17)4)18-12-15(3)27-22-18/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,21,24)/b9-8+
InChIKeyZTEYPPFNNMCIMA-CMDGGOBGSA-N
MW373.45 g/mol
LogP3.25
Rot. Bonds9

About [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 8647827) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID8647827
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCCCCCNC(=O)COC(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C
InChIInChI=1S/C20H27N3O4/c1-5-6-7-10-21-19(24)13-26-20(25)9-8-17-11-14(2)23(16(17)4)18-12-15(3)27-22-18/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,21,24)/b9-8+
InChIKeyZTEYPPFNNMCIMA-CMDGGOBGSA-N
XLogP3.25
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18205606
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18230620
2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
CID 43022303
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669070
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 9384182
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
CID 9185241
(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
CID 9211966
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-pentylacetamide
CID 109006112
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663566
N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9146150

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 8647827) is [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is CCCCCNC(=O)COC(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is ZTEYPPFNNMCIMA-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-6-7-10-21-19(24)13-26-20(25)9-8-17-11-14(2)23(16(17)4)18-12-15(3)27-22-18/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,21,24)/b9-8+.
What are the key properties of [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 373.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 8647827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).