EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90628696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90628696


InChI Key	YJRJYYPXNAHNMD-LILSUDLASA-N
Smiles	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChI	InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1

InChI Key

YJRJYYPXNAHNMD-LILSUDLASA-N

Smiles

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](N)Cc1ccccc1

InChI

InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1

Property Name	Value
Molecular Formula	C24H39N3O2
Molecular Weight	401.3
AlogP	3.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	82.08
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H39N3O2

Molecular Weight

401.3

AlogP

3.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

82.08

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	136522-17-3
NORMAN SUSDAT
PubChem	9865804
ChemSpider	8041495.0

Resources

Reference

CAS NUMBER

136522-17-3

NORMAN SUSDAT

PubChem

9865804

ChemSpider

8041495.0

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...

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

Last update: Monday, 3 November 2025

(3S,4AS,8AS)-2-[(3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-N-TERT-BUTYLDECAHYDROISOQUINOLINE-3-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References