EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201003590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201003590


InChI Key	PIJMMJTUSDGPSK-DQEYMECFSA-N
Smiles	O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])CCCNC(=O)N)CC=3C=CC=CC3
InChI	InChI=1/C29H32N6O7/c30-28(38)31-17-7-12-24(26(36)32-22-13-15-23(16-14-22)35(40)41)33-27(37)25(18-20-8-3-1-4-9-20)34-29(39)42-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,32,36)(H,33,37)(H,34,39)(H3,30,31,38)

InChI Key

PIJMMJTUSDGPSK-DQEYMECFSA-N

Smiles

O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])CCCNC(=O)N)CC=3C=CC=CC3

InChI

InChI=1/C29H32N6O7/c30-28(38)31-17-7-12-24(26(36)32-22-13-15-23(16-14-22)35(40)41)33-27(37)25(18-20-8-3-1-4-9-20)34-29(39)42-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,32,36)(H,33,37)(H,34,39)(H3,30,31,38)

Property Name	Value
Molecular Formula	C29H33N6O7
Molecular Weight	576.23
AlogP	4.46
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	202.76
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C29H33N6O7

Molecular Weight

576.23

AlogP

4.46

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

202.76

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	83590-79-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

83590-79-8

NORMAN SUSDAT

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

N-[(BENZYLOXY)CARBONYL]-3-PHENYL-L-ALANYL-N5-CARBAMOYL-N-(P-NITROPHENYL)-L-ORNITHINAMIDE

Structure

Physicochemical Descriptors

Cross References