EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZ61NB05TG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZ61NB05TG


InChI Key	TUNXCNXMSJZNPO-XSDIEEQYSA-N
Smiles	CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(N)=O)C(O)=O)C(O)=O
InChI	InChI=1S/C27H49N5O8/c1-3-4-5-6-7-8-9-10-11-15-22(33)30-18(2)25(36)32-21(27(39)40)16-17-23(34)31-20(26(37)38)14-12-13-19(28)24(29)35/h18-21H,3-17,28H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)(H,32,36)(H,37,38)(H,39,40)/t18-,19-,20-,21+/m0/s1

InChI Key

TUNXCNXMSJZNPO-XSDIEEQYSA-N

Smiles

CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(N)=O)C(O)=O)C(O)=O

InChI

InChI=1S/C27H49N5O8/c1-3-4-5-6-7-8-9-10-11-15-22(33)30-18(2)25(36)32-21(27(39)40)16-17-23(34)31-20(26(37)38)14-12-13-19(28)24(29)35/h18-21H,3-17,28H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)(H,32,36)(H,37,38)(H,39,40)/t18-,19-,20-,21+/m0/s1

Property Name	Value
Molecular Formula	C27H49N5O8
Molecular Weight	571.36
AlogP	4.88
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	24.0
Polar Surface Area	242.47
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C27H49N5O8

Molecular Weight

571.36

AlogP

4.88

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

24.0

Polar Surface Area

242.47

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	78088-46-7
NORMAN SUSDAT
FDA SRS	EZ61NB05TG

Resources

Reference

CAS NUMBER

78088-46-7

NORMAN SUSDAT

FDA SRS

EZ61NB05TG

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

TABILAUTIDE

Structure

Physicochemical Descriptors

Cross References