EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	655M5O3W0U
EPA CompTox	DTXSID40193304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

655M5O3W0U

EPA CompTox

DTXSID40193304


InChI Key	BBAWEDCPNXPBQM-UHFFFAOYSA-N
Smiles	CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)

InChI Key

BBAWEDCPNXPBQM-UHFFFAOYSA-N

Smiles

CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1

InChI

InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)

Property Name	Value
Molecular Formula	C36H53N7O6
Molecular Weight	679.41
AlogP	4.7
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	190.03
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C36H53N7O6

Molecular Weight

679.41

AlogP

4.7

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

190.03

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	402957-28-2
NORMAN SUSDAT
FDA SRS	655M5O3W0U
PubChem	3010818
ChemSpider	2279948.0

Resources

Reference

CAS NUMBER

402957-28-2

NORMAN SUSDAT

FDA SRS

655M5O3W0U

PubChem

3010818

ChemSpider

2279948.0

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...

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Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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