[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C20H29N3O4 — CID 8700392

IUPAC[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCCCNC(=O)CN(C)C(=O)COC(=O)/C=C/c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C20H29N3O4/c1-5-10-21-18(24)12-22(4)19(25)13-27-20(26)9-6-16-11-14(2)23(15(16)3)17-7-8-17/h6,9,11,17H,5,7-8,10,12-13H2,1-4H3,(H,21,24)/b9-6+
InChIKeyHGDCCGINCGFVEC-RMKNXTFCSA-N
MW375.47 g/mol
LogP1.98
Rot. Bonds9

About [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8700392) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8700392
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCCCNC(=O)CN(C)C(=O)COC(=O)/C=C/c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C20H29N3O4/c1-5-10-21-18(24)12-22(4)19(25)13-27-20(26)9-6-16-11-14(2)23(15(16)3)17-7-8-17/h6,9,11,17H,5,7-8,10,12-13H2,1-4H3,(H,21,24)/b9-6+
InChIKeyHGDCCGINCGFVEC-RMKNXTFCSA-N
XLogP1.98
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2418641
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2500578
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2507966
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24978876
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 6051703
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24980300
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24980731
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 25163796
[2-oxo-2-(propylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546644
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 25162563
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2484990
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2484992

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8700392) is [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is CCCNC(=O)CN(C)C(=O)COC(=O)/C=C/c1cc(C)n(C2CC2)c1C.
What is the InChIKey of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is HGDCCGINCGFVEC-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-10-21-18(24)12-22(4)19(25)13-27-20(26)9-6-16-11-14(2)23(15(16)3)17-7-8-17/h6,9,11,17H,5,7-8,10,12-13H2,1-4H3,(H,21,24)/b9-6+.
What are the key properties of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8700392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).