EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O3Y80ZF13F
EPA CompTox	DTXSID9046609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O3Y80ZF13F

EPA CompTox

DTXSID9046609


InChI Key	PSWFFKRAVBDQEG-UHFFFAOYSA-N
Smiles	CC(C)C(NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI	InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)

InChI Key

PSWFFKRAVBDQEG-UHFFFAOYSA-N

Smiles

CC(C)C(NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O

InChI

InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)

Property Name	Value
Molecular Formula	C30H49N9O9
Molecular Weight	679.37
AlogP	1.17
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	22.0
Polar Surface Area	339.13
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C30H49N9O9

Molecular Weight

679.37

AlogP

1.17

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

22.0

Polar Surface Area

339.13

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	69558-55-0
NORMAN SUSDAT
FDA SRS	O3Y80ZF13F
PubChem	50587
ChemSpider	45859.0

Resources

Reference

CAS NUMBER

69558-55-0

NORMAN SUSDAT

FDA SRS

O3Y80ZF13F

PubChem

50587

ChemSpider

45859.0

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...

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

Last update: Monday, 3 November 2025

THYMOPENTIN

Structure

Physicochemical Descriptors

Cross References