propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate

C29H53N3O10 — CID 91744197

IUPACpropyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate
SMILESCCCOC(=O)CN(CCN(CC(=O)OCCC)CC(=O)OCCC)CCN(CC(=O)OCCC)CC(=O)OCCC
InChIInChI=1S/C29H53N3O10/c1-6-15-38-25(33)20-30(11-13-31(21-26(34)39-16-7-2)22-27(35)40-17-8-3)12-14-32(23-28(36)41-18-9-4)24-29(37)42-19-10-5/h6-24H2,1-5H3
InChIKeyAYXWMRFGJRJVFM-UHFFFAOYSA-N
MW603.75 g/mol
LogP1.66
Rot. Bonds26

About propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate

propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate (PubChem CID 91744197) has the molecular formula C29H53N3O10 and a molecular weight of 603.75 g/mol. Its IUPAC name is propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Namepropyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate
PubChem CID91744197
Molecular FormulaC29H53N3O10
Molecular Weight603.75 g/mol
Exact Mass603.37
IUPAC Namepropyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate
SMILESCCCOC(=O)CN(CCN(CC(=O)OCCC)CC(=O)OCCC)CCN(CC(=O)OCCC)CC(=O)OCCC
InChIInChI=1S/C29H53N3O10/c1-6-15-38-25(33)20-30(11-13-31(21-26(34)39-16-7-2)22-27(35)40-17-8-3)12-14-32(23-28(36)41-18-9-4)24-29(37)42-19-10-5/h6-24H2,1-5H3
InChIKeyAYXWMRFGJRJVFM-UHFFFAOYSA-N
XLogP1.66
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate?
The IUPAC name of propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate (CID 91744197) is propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate?
The canonical SMILES for propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate is CCCOC(=O)CN(CCN(CC(=O)OCCC)CC(=O)OCCC)CCN(CC(=O)OCCC)CC(=O)OCCC.
What is the InChIKey of propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate?
The InChIKey is AYXWMRFGJRJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O10/c1-6-15-38-25(33)20-30(11-13-31(21-26(34)39-16-7-2)22-27(35)40-17-8-3)12-14-32(23-28(36)41-18-9-4)24-29(37)42-19-10-5/h6-24H2,1-5H3.
What are the key properties of propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate?
propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate has a molecular weight of 603.75 g/mol, XLogP of 1.66, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[bis[2-[bis(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 91744197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).