EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90221702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90221702


InChI Key	WXKMTJYHODAHAR-XZHHZCFOSA-N
Smiles	CC(O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)NNC(=O)OCc1ccccc1
InChI	InChI=1S/C44H53N9O14/c1-25(54)38(43(64)46-22-36(58)52-53-44(65)67-24-28-10-6-3-7-11-28)51-42(63)32(20-26-12-14-29(55)15-13-26)49-41(62)33(21-37(59)66-23-27-8-4-2-5-9-27)50-40(61)31(16-18-34(45)56)48-39(60)30-17-19-35(57)47-30/h2-15,25,30-33,38,54-55H,16-24H2,1H3,(H2,45,56)(H,46,64)(H,47,57)(H,48,60)(H,49,62)(H,50,61)(H,51,63)(H,52,58)(H,53,65)/t25-,30-,31+,32-,33-,38-/m0/s1

InChI Key

WXKMTJYHODAHAR-XZHHZCFOSA-N

Smiles

CC(O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)NNC(=O)OCc1ccccc1

InChI

InChI=1S/C44H53N9O14/c1-25(54)38(43(64)46-22-36(58)52-53-44(65)67-24-28-10-6-3-7-11-28)51-42(63)32(20-26-12-14-29(55)15-13-26)49-41(62)33(21-37(59)66-23-27-8-4-2-5-9-27)50-40(61)31(16-18-34(45)56)48-39(60)30-17-19-35(57)47-30/h2-15,25,30-33,38,54-55H,16-24H2,1H3,(H2,45,56)(H,46,64)(H,47,57)(H,48,60)(H,49,62)(H,50,61)(H,51,63)(H,52,58)(H,53,65)/t25-,30-,31+,32-,33-,38-/m0/s1

Property Name	Value
Molecular Formula	C44H53N9O14
Molecular Weight	931.37
AlogP	5.14
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	24.0
Polar Surface Area	380.79
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C44H53N9O14

Molecular Weight

931.37

AlogP

5.14

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

24.0

Polar Surface Area

380.79

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	71488-66-9
NORMAN SUSDAT
PubChem	44151076
ChemSpider	57523202.0

Resources

Reference

CAS NUMBER

71488-66-9

NORMAN SUSDAT

PubChem

44151076

ChemSpider

57523202.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-(N-(N-(O4-BENZYL-N-(N2-(5-OXO-L-PROLYL)-L-GLUTAMINYL)-L-ALPHA-ASPARTYL)-L-TYROSYL)-L-THREONYL)-2'-((BENZYLOXY)CARBONYL)GLYCINOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References