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

C30H51N3O12 — CID 11050545

IUPACdiethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)N(CCN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C30H51N3O12/c1-8-15-30(28(38)44-13-6,29(39)45-14-7)33(23-27(37)43-12-5)19-18-31(20-24(34)40-9-2)16-17-32(21-25(35)41-10-3)22-26(36)42-11-4/h8H,1,9-23H2,2-7H3
InChIKeyOTQVQDKZEDJBJF-UHFFFAOYSA-N
MW645.75 g/mol
LogP0.59
Rot. Bonds25

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

diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate (PubChem CID 11050545) has the molecular formula C30H51N3O12 and a molecular weight of 645.75 g/mol. Its IUPAC name is diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
PubChem CID11050545
Molecular FormulaC30H51N3O12
Molecular Weight645.75 g/mol
Exact Mass645.35
IUPAC Namediethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)N(CCN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C30H51N3O12/c1-8-15-30(28(38)44-13-6,29(39)45-14-7)33(23-27(37)43-12-5)19-18-31(20-24(34)40-9-2)16-17-32(21-25(35)41-10-3)22-26(36)42-11-4/h8H,1,9-23H2,2-7H3
InChIKeyOTQVQDKZEDJBJF-UHFFFAOYSA-N
XLogP0.59
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]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-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate (CID 11050545) is diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]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-(2-ethoxy-2-oxoethyl)amino]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-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)N(CCN(CCN(CC(=O)OCC)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-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate?
The InChIKey is OTQVQDKZEDJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O12/c1-8-15-30(28(38)44-13-6,29(39)45-14-7)33(23-27(37)43-12-5)19-18-31(20-24(34)40-9-2)16-17-32(21-25(35)41-10-3)22-26(36)42-11-4/h8H,1,9-23H2,2-7H3.
What are the key properties of diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate?
diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate has a molecular weight of 645.75 g/mol, XLogP of 0.59, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11050545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).