EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70885407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70885407


InChI Key	ICYVXWDOPHKLQR-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(=CC=C1Cl)NC(=O)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CC)CC(=O)C(C)(C)C
InChI	InChI=1/C33H47ClN2O4/c1-11-26(40-27-17-14-21(32(7,8)12-2)18-23(27)33(9,10)13-3)30(39)35-22-15-16-24(34)25(19-22)36-29(38)20-28(37)31(4,5)6/h14-19,26H,11-13,20H2,1-10H3,(H,35,39)(H,36,38)

InChI Key

ICYVXWDOPHKLQR-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(=CC=C1Cl)NC(=O)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CC)CC(=O)C(C)(C)C

InChI

InChI=1/C33H47ClN2O4/c1-11-26(40-27-17-14-21(32(7,8)12-2)18-23(27)33(9,10)13-3)30(39)35-22-15-16-24(34)25(19-22)36-29(38)20-28(37)31(4,5)6/h14-19,26H,11-13,20H2,1-10H3,(H,35,39)(H,36,38)

Property Name	Value
Molecular Formula	C33H47ClN2O4
Molecular Weight	570.32
AlogP	9.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	91.48
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H47ClN2O4

Molecular Weight

570.32

AlogP

9.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

91.48

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	27982-36-1
NORMAN SUSDAT
PubChem	119781

Resources

Reference

CAS NUMBER

27982-36-1

NORMAN SUSDAT

PubChem

119781

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

N-[5-[[2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXOVALERAMIDE

Structure

Physicochemical Descriptors

Cross References