ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate

C28H51N3O8 — CID 118245597

IUPACethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate
SMILESC=CCC(CC)(C(=O)OCC)N(CCN(CCC)CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C28H51N3O8/c1-8-15-28(10-3,27(35)39-14-7)31(23-26(34)38-13-6)20-19-29(16-9-2)17-18-30(21-24(32)36-11-4)22-25(33)37-12-5/h8H,1,9-23H2,2-7H3
InChIKeyPMHQXFIAVXGEDW-UHFFFAOYSA-N
MW557.73 g/mol
LogP2.28
Rot. Bonds23

About ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate

ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate (PubChem CID 118245597) has the molecular formula C28H51N3O8 and a molecular weight of 557.73 g/mol. Its IUPAC name is ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate
PubChem CID118245597
Molecular FormulaC28H51N3O8
Molecular Weight557.73 g/mol
Exact Mass557.37
IUPAC Nameethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate
SMILESC=CCC(CC)(C(=O)OCC)N(CCN(CCC)CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C28H51N3O8/c1-8-15-28(10-3,27(35)39-14-7)31(23-26(34)38-13-6)20-19-29(16-9-2)17-18-30(21-24(32)36-11-4)22-25(33)37-12-5/h8H,1,9-23H2,2-7H3
InChIKeyPMHQXFIAVXGEDW-UHFFFAOYSA-N
XLogP2.28
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
CID 176591216
ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
CID 78957213
ethyl 2-[hexyl(prop-2-enyl)amino]acetate
CID 79002539
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 2-[[2-oxo-2-(propylamino)ethyl]-propylamino]acetate
CID 60965392
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
CID 56806573
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
CID 54302600
ethyl 2-[(2-oxo-2-pyrrolidin-1-ylethyl)-prop-2-enylamino]acetate
CID 78979118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate?
The IUPAC name of ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate (CID 118245597) is ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate.
What is the SMILES notation for ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate?
The canonical SMILES for ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate is C=CCC(CC)(C(=O)OCC)N(CCN(CCC)CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate?
The InChIKey is PMHQXFIAVXGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O8/c1-8-15-28(10-3,27(35)39-14-7)31(23-26(34)38-13-6)20-19-29(16-9-2)17-18-30(21-24(32)36-11-4)22-25(33)37-12-5/h8H,1,9-23H2,2-7H3.
What are the key properties of ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate?
ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate has a molecular weight of 557.73 g/mol, XLogP of 2.28, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate is sourced from PubChem (CID 118245597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).