EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TN4C52M5ZT
EPA CompTox	DTXSID001043374

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TN4C52M5ZT

EPA CompTox

DTXSID001043374


InChI Key	GSPPFJJUCULBDC-FOCYRBLYSA-N
Smiles	CCCCC/C=CCC=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c2ccccc2
InChI	InChI=1S/C33H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)/b8-7-,11-10-/t32-/m0/s1

InChI Key

GSPPFJJUCULBDC-FOCYRBLYSA-N

Smiles

CCCCC/C=CCC=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c2ccccc2

InChI

InChI=1S/C33H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)/b8-7-,11-10-/t32-/m0/s1

Property Name	Value
Molecular Formula	C33H47N1O1
Molecular Weight	473.37
AlogP	10.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	32.59
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C33H47N1O1

Molecular Weight

473.37

AlogP

10.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

32.59

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	29619-86-1
NORMAN SUSDAT
FDA SRS	TN4C52M5ZT

Resources

Reference

CAS NUMBER

29619-86-1

NORMAN SUSDAT

FDA SRS

TN4C52M5ZT

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

MOCTAMIDE

Structure

Physicochemical Descriptors

Cross References