EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0U7YZ42Z47
EPA CompTox	DTXSID10150282

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0U7YZ42Z47

EPA CompTox

DTXSID10150282


InChI Key	KQXVERRYBYGQJZ-WRPDIKACSA-N
Smiles	COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChI	InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1

InChI Key

KQXVERRYBYGQJZ-WRPDIKACSA-N

Smiles

COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1

InChI

InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1

Property Name	Value
Molecular Formula	C35H56N6O6
Molecular Weight	656.43
AlogP	5.04
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	18.0
Polar Surface Area	202.16
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C35H56N6O6

Molecular Weight

656.43

AlogP

5.04

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

18.0

Polar Surface Area

202.16

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	113082-98-7
NORMAN SUSDAT
FDA SRS	0U7YZ42Z47
PubChem	60594

Resources

Reference

CAS NUMBER

113082-98-7

NORMAN SUSDAT

FDA SRS

0U7YZ42Z47

PubChem

60594

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

ENALKIREN

Structure

Physicochemical Descriptors

Cross References