ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate

C31H54N4O8 — CID 163844495

IUPACethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate
SMILESC=C(CNCCN(CCN(CCNCC(=C)C(=O)OCC)CC(C)(C)C(=O)OCC)CC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C31H54N4O8/c1-10-40-27(36)24(5)20-32-14-16-34(22-26(7)29(38)42-12-3)18-19-35(23-31(8,9)30(39)43-13-4)17-15-33-21-25(6)28(37)41-11-2/h32-33H,5-7,10-23H2,1-4,8-9H3
InChIKeyOOYJAVZPPLIHHT-UHFFFAOYSA-N
MW610.79 g/mol
LogP1.72
Rot. Bonds25

About ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate

ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate (PubChem CID 163844495) has the molecular formula C31H54N4O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate
PubChem CID163844495
Molecular FormulaC31H54N4O8
Molecular Weight610.79 g/mol
Exact Mass610.39
IUPAC Nameethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate
SMILESC=C(CNCCN(CCN(CCNCC(=C)C(=O)OCC)CC(C)(C)C(=O)OCC)CC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C31H54N4O8/c1-10-40-27(36)24(5)20-32-14-16-34(22-26(7)29(38)42-12-3)18-19-35(23-31(8,9)30(39)43-13-4)17-15-33-21-25(6)28(37)41-11-2/h32-33H,5-7,10-23H2,1-4,8-9H3
InChIKeyOOYJAVZPPLIHHT-UHFFFAOYSA-N
XLogP1.72
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl 2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]prop-2-enoate
CID 103249346
ethyl 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]prop-2-enoate
CID 103262400
ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
CID 103244790
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-[(2-cyclobutylethylamino)methyl]prop-2-enoate
CID 103265214
ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
CID 106149122
ethyl 2-[(3-propoxypropylamino)methyl]prop-2-enoate
CID 103260774
ethyl 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]prop-2-enoate
CID 103102935
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl 2-[[3-(N-methylanilino)propylamino]methyl]prop-2-enoate
CID 103232573
ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
CID 103261510

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate (CID 163844495) is ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate is C=C(CNCCN(CCN(CCNCC(=C)C(=O)OCC)CC(C)(C)C(=O)OCC)CC(=C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate?
The InChIKey is OOYJAVZPPLIHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O8/c1-10-40-27(36)24(5)20-32-14-16-34(22-26(7)29(38)42-12-3)18-19-35(23-31(8,9)30(39)43-13-4)17-15-33-21-25(6)28(37)41-11-2/h32-33H,5-7,10-23H2,1-4,8-9H3.
What are the key properties of ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate?
ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate has a molecular weight of 610.79 g/mol, XLogP of 1.72, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 163844495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).