EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V7O29949TG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V7O29949TG


InChI Key	DGTDHMSPXWLPNJ-JBACZVJFSA-N
Smiles	C[S](=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
InChI	InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)23(34)28-18(15-22(32)33)16-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,34)(H,29,37)(H,32,33)(H,35,36)/t18-,20-,21-/m0/s1

InChI Key

DGTDHMSPXWLPNJ-JBACZVJFSA-N

Smiles

C[S](=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O

InChI

InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)23(34)28-18(15-22(32)33)16-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,34)(H,29,37)(H,32,33)(H,35,36)/t18-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C26H40N4O9S1
Molecular Weight	584.25
AlogP	2.14
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	17.0
Polar Surface Area	232.2
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C26H40N4O9S1

Molecular Weight

584.25

AlogP

2.14

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

17.0

Polar Surface Area

232.2

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	129981-36-8
NORMAN SUSDAT
FDA SRS	V7O29949TG

Resources

Reference

CAS NUMBER

129981-36-8

NORMAN SUSDAT

FDA SRS

V7O29949TG

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

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Structure

Physicochemical Descriptors

Cross References