EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50886634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50886634


InChI Key	QIVRABJQTNPYAI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC
InChI	InChI=1S/C25H49N3O3/c1-4-7-10-11-12-13-14-15-16-17-24(30)28-22(25(31)27-21-9-6-3)18-19-23(29)26-20-8-5-2/h22H,4-21H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t22-/m0/s1

InChI Key

QIVRABJQTNPYAI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC

InChI

InChI=1S/C25H49N3O3/c1-4-7-10-11-12-13-14-15-16-17-24(30)28-22(25(31)27-21-9-6-3)18-19-23(29)26-20-8-5-2/h22H,4-21H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t22-/m0/s1

Property Name	Value
Molecular Formula	C25H49N3O3
Molecular Weight	439.38
AlogP	7.53
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	21.0
Polar Surface Area	97.77
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H49N3O3

Molecular Weight

439.38

AlogP

7.53

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

21.0

Polar Surface Area

97.77

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	63663-21-8
NORMAN SUSDAT
PubChem	13628542
ChemSpider	101619.0

Resources

Reference

CAS NUMBER

63663-21-8

NORMAN SUSDAT

PubChem

13628542

ChemSpider

101619.0

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

PENTANEDIAMIDE, N1,N5-DIBUTYL-2-[(1-OXODODECYL)AMINO]-, (2S)-

Structure

Physicochemical Descriptors

Cross References