EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MNL20FXH9Y
EPA CompTox	DTXSID30985694

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MNL20FXH9Y

EPA CompTox

DTXSID30985694


InChI Key	SVEWNGAVTOVJOT-JMBSJVKXSA-N
Smiles	CN[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2
InChI	InChI=1S/C29H40N6O6S/c1-18(33-27(39)22(30)15-20-9-11-21(36)12-10-20)26(38)32-17-25(37)34-24(16-19-7-5-4-6-8-19)29(41)35-28(40)23(31-2)13-14-42-3/h4-12,18,22-24,31,36H,13-17,30H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40,41)/t18-,22+,23+,24+/m1/s1

InChI Key

SVEWNGAVTOVJOT-JMBSJVKXSA-N

Smiles

CN[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2

InChI

InChI=1S/C29H40N6O6S/c1-18(33-27(39)22(30)15-20-9-11-21(36)12-10-20)26(38)32-17-25(37)34-24(16-19-7-5-4-6-8-19)29(41)35-28(40)23(31-2)13-14-42-3/h4-12,18,22-24,31,36H,13-17,30H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40,41)/t18-,22+,23+,24+/m1/s1

Property Name	Value
Molecular Formula	C29H40N6O6S1
Molecular Weight	600.27
AlogP	2.96
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	16.0
Polar Surface Area	205.71
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C29H40N6O6S1

Molecular Weight

600.27

AlogP

2.96

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

16.0

Polar Surface Area

205.71

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	66960-34-7
NORMAN SUSDAT
FDA SRS	MNL20FXH9Y

Resources

Reference

CAS NUMBER

66960-34-7

NORMAN SUSDAT

FDA SRS

MNL20FXH9Y

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METKEPHAMID

Structure

Physicochemical Descriptors

Cross References