EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	632S1WU9Z2

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

632S1WU9Z2


InChI Key	RXBWRFDZXRAEJT-SZNOJMITSA-N
Smiles	CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)OCc5ccncc5
InChI	InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1

InChI Key

RXBWRFDZXRAEJT-SZNOJMITSA-N

Smiles

CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)OCc5ccncc5

InChI

InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1

Property Name	Value
Molecular Formula	C41H52N6O5
Molecular Weight	708.4
AlogP	6.12
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	152.76
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C41H52N6O5

Molecular Weight

708.4

AlogP

6.12

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

152.76

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	154612-39-2
NORMAN SUSDAT
FDA SRS	632S1WU9Z2

Resources

Reference

CAS NUMBER

154612-39-2

NORMAN SUSDAT

FDA SRS

632S1WU9Z2

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

PALINAVIR

Structure

Physicochemical Descriptors

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