EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QS56V5Y7EC

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QS56V5Y7EC


InChI Key	FMMDBLMCSDRUPA-BPUTZDHNSA-N
Smiles	C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CC3(C[C@H]2C(O)=O)SCCS3
InChI	InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1

InChI Key

FMMDBLMCSDRUPA-BPUTZDHNSA-N

Smiles

C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CC3(C[C@H]2C(O)=O)SCCS3

InChI

InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C20H26N2O5S2
Molecular Weight	438.13
AlogP	1.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	106.94
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H26N2O5S2

Molecular Weight

438.13

AlogP

1.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

106.94

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	83602-05-5
NORMAN SUSDAT
FDA SRS	QS56V5Y7EC

Resources

Reference

CAS NUMBER

83602-05-5

NORMAN SUSDAT

FDA SRS

QS56V5Y7EC

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

SCH 33861

Structure

Physicochemical Descriptors

Cross References