diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate

C29H51N3O10 — CID 176591216

IUPACdiethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)N(CCN(CCC)CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C29H51N3O10/c1-8-15-29(27(36)41-13-6,28(37)42-14-7)32(23-26(35)40-12-5)20-19-30(16-9-2)17-18-31(21-24(33)38-10-3)22-25(34)39-11-4/h8H,1,9-23H2,2-7H3
InChIKeyZTCYWHJRBMKFKF-UHFFFAOYSA-N
MW601.74 g/mol
LogP1.43
Rot. Bonds24

About diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate

diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate (PubChem CID 176591216) has the molecular formula C29H51N3O10 and a molecular weight of 601.74 g/mol. Its IUPAC name is diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
PubChem CID176591216
Molecular FormulaC29H51N3O10
Molecular Weight601.74 g/mol
Exact Mass601.36
IUPAC Namediethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)N(CCN(CCC)CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C29H51N3O10/c1-8-15-29(27(36)41-13-6,28(37)42-14-7)32(23-26(35)40-12-5)20-19-30(16-9-2)17-18-31(21-24(33)38-10-3)22-25(34)39-11-4/h8H,1,9-23H2,2-7H3
InChIKeyZTCYWHJRBMKFKF-UHFFFAOYSA-N
XLogP1.43
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate
CID 118245597
ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
CID 78957213
ethyl 2-[hexyl(prop-2-enyl)amino]acetate
CID 79002539
1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
CID 135002371
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 2-[[2-oxo-2-(propylamino)ethyl]-propylamino]acetate
CID 60965392
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
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
ethyl 2-[5-hydroxypentyl(propyl)amino]acetate
CID 62229761
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate (CID 176591216) is diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)N(CCN(CCC)CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate?
The InChIKey is ZTCYWHJRBMKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O10/c1-8-15-29(27(36)41-13-6,28(37)42-14-7)32(23-26(35)40-12-5)20-19-30(16-9-2)17-18-31(21-24(33)38-10-3)22-25(34)39-11-4/h8H,1,9-23H2,2-7H3.
What are the key properties of diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate?
diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate has a molecular weight of 601.74 g/mol, XLogP of 1.43, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 176591216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).