EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50Q6LI773L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50Q6LI773L


InChI Key	ZHAGGRWTJXROKV-OTKIHZFJSA-N
Smiles	COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(C)=O
InChI	InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)/t22-,23?,24-/m0/s1

InChI Key

ZHAGGRWTJXROKV-OTKIHZFJSA-N

Smiles

COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(C)=O

InChI

InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)/t22-,23?,24-/m0/s1

Property Name	Value
Molecular Formula	C27H31N5O5
Molecular Weight	505.23
AlogP	3.61
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	152.75
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C27H31N5O5

Molecular Weight

505.23

AlogP

3.61

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

152.75

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	62087-96-1
NORMAN SUSDAT
FDA SRS	50Q6LI773L

Resources

Reference

CAS NUMBER

62087-96-1

NORMAN SUSDAT

FDA SRS

50Q6LI773L

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

TRILETIDE

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