EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1029386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1029386


InChI Key	AZUQMKNTKCEUKF-UHFFFAOYSA-N
Smiles	O=C1N(C(=O)C(C=CCCCCCCCCCCCCCCCC)C1)CCNCCNCCNCCN2C(=O)CC(C=CCCCCCCCCCCCCCCCC)C2=O
InChI	InChI=1/C52H95N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(58)56(51(47)60)43-41-54-39-37-53-38-40-55-42-44-57-50(59)46-48(52(57)61)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,47-48,53-55H,3-32,37-46H2,1-2H3

InChI Key

AZUQMKNTKCEUKF-UHFFFAOYSA-N

Smiles

O=C1N(C(=O)C(C=CCCCCCCCCCCCCCCCC)C1)CCNCCNCCNCCN2C(=O)CC(C=CCCCCCCCCCCCCCCCC)C2=O

InChI

InChI=1/C52H95N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(58)56(51(47)60)43-41-54-39-37-53-38-40-55-42-44-57-50(59)46-48(52(57)61)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,47-48,53-55H,3-32,37-46H2,1-2H3

Property Name	Value
Molecular Formula	C52H95N5O4
Molecular Weight	853.74
AlogP	11.36
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	44.0
Polar Surface Area	110.85
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C52H95N5O4

Molecular Weight

853.74

AlogP

11.36

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

44.0

Polar Surface Area

110.85

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	64051-50-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

64051-50-9

NORMAN SUSDAT

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1'-[IMINOBIS(ETHYLENEIMINOETHYLENE)]BIS[3-(OCTADECENYL)PYRROLIDINE-2,5-DIONE]

Structure

Physicochemical Descriptors

Cross References