EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RO19OXA9NG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RO19OXA9NG


InChI Key	PYBUXPIJUALBLW-RCNLLYRESA-N
Smiles	N[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4C[C@@H](O)CN4
InChI	InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1

InChI Key

PYBUXPIJUALBLW-RCNLLYRESA-N

Smiles

N[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4C[C@@H](O)CN4

InChI

InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1

Property Name	Value
Molecular Formula	C33H43F1N10O6
Molecular Weight	694.34
AlogP	1.5
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	16.0
Polar Surface Area	283.4
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C33H43F1N10O6

Molecular Weight

694.34

AlogP

1.5

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

16.0

Polar Surface Area

283.4

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	173240-15-8
NORMAN SUSDAT
FDA SRS	RO19OXA9NG

Resources

Reference

CAS NUMBER

173240-15-8

NORMAN SUSDAT

FDA SRS

RO19OXA9NG

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

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