EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZHUJMSMQIPIPTF-JMBSJVKXSA-N
Smiles	O=C(O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C)CC=2C=CC=CC2)CC(C)C
InChI	InChI=1/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)

InChI Key

ZHUJMSMQIPIPTF-JMBSJVKXSA-N

Smiles

O=C(O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C)CC=2C=CC=CC2)CC(C)C

InChI

InChI=1/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)

Property Name	Value
Molecular Formula	C29H39N5O7
Molecular Weight	569.28
AlogP	3.59
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	15.0
Polar Surface Area	213.91
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C29H39N5O7

Molecular Weight

569.28

AlogP

3.59

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

15.0

Polar Surface Area

213.91

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	64963-01-5
NORMAN SUSDAT
PubChem	10099522

Resources

Reference

CAS NUMBER

64963-01-5

NORMAN SUSDAT

PubChem

10099522

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

N-[N-[N-(N-L-TYROSYL-D-ALANYL)GLYCYL]-L-PHENYLALANYL]-L-LEUCINE

Structure

Physicochemical Descriptors

Cross References