EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CPSMCDQRTMYVMW-KXYMVQBMSA-N
Smiles	O=C(O)C=CC(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C44H83N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(48)45-37-39-47(43(50)35-36-44(51)52)40-38-46-42(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-40H2,1-2H3,(H,45,48)(H,46,49)(H,51,52)

InChI Key

CPSMCDQRTMYVMW-KXYMVQBMSA-N

Smiles

O=C(O)C=CC(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C44H83N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(48)45-37-39-47(43(50)35-36-44(51)52)40-38-46-42(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-40H2,1-2H3,(H,45,48)(H,46,49)(H,51,52)

Property Name	Value
Molecular Formula	C44H83N3O5
Molecular Weight	733.63
AlogP	12.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	40.0
Polar Surface Area	122.79
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C44H83N3O5

Molecular Weight

733.63

AlogP

12.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

40.0

Polar Surface Area

122.79

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	94134-72-2
NORMAN SUSDAT
PubChem	6433028

Resources

Reference

CAS NUMBER

94134-72-2

NORMAN SUSDAT

PubChem

6433028

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-[BIS[2-[(1-OXOOCTADECYL)AMINO]ETHYL]AMINO]-4-OXOISOCROTONIC ACID

Structure

Physicochemical Descriptors

Cross References