EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	RLCHJSBXBCJULN-NXVVXOECSA-N
Smiles	O=C1N(CCCCCCCCC=CCCCCCCCC)CC(C(=O)N(CCCC)CCCC)C1
InChI	InChI=1/C31H58N2O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-28-29(27-30(33)34)31(35)32(24-8-5-2)25-9-6-3/h15-16,29H,4-14,17-28H2,1-3H3

InChI Key

RLCHJSBXBCJULN-NXVVXOECSA-N

Smiles

O=C1N(CCCCCCCCC=CCCCCCCCC)CC(C(=O)N(CCCC)CCCC)C1

InChI

InChI=1/C31H58N2O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-28-29(27-30(33)34)31(35)32(24-8-5-2)25-9-6-3/h15-16,29H,4-14,17-28H2,1-3H3

Property Name	Value
Molecular Formula	C31H58N2O2
Molecular Weight	490.45
AlogP	8.3
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	40.62
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H58N2O2

Molecular Weight

490.45

AlogP

8.3

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

40.62

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	93893-27-7
NORMAN SUSDAT
PubChem	20836275

Resources

Reference

CAS NUMBER

93893-27-7

NORMAN SUSDAT

PubChem

20836275

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...

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Last update: Monday, 3 November 2025

(Z)-N,N-DIBUTYL-1-(OCTADEC-9-ENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References