EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3B91V02Q5G
EPA CompTox	DTXSID10166267

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3B91V02Q5G

EPA CompTox

DTXSID10166267


InChI Key	WNDMGDURKQLJNM-DHCXFDNTSA-N
Smiles	CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(N)=O
InChI	InChI=1S/C33H58N10O9/c1-17(2)25(41-28(47)20-10-7-15-37-20)31(50)42-26(19(4)44)32(51)40-22(9-5-6-14-34)33(52)43-16-8-11-23(43)30(49)39-21(12-13-24(35)45)29(48)38-18(3)27(36)46/h17-23,25-26,37,44H,5-16,34H2,1-4H3,(H2,35,45)(H2,36,46)(H,38,48)(H,39,49)(H,40,51)(H,41,47)(H,42,50)/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1

InChI Key

WNDMGDURKQLJNM-DHCXFDNTSA-N

Smiles

CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(N)=O

InChI

InChI=1S/C33H58N10O9/c1-17(2)25(41-28(47)20-10-7-15-37-20)31(50)42-26(19(4)44)32(51)40-22(9-5-6-14-34)33(52)43-16-8-11-23(43)30(49)39-21(12-13-24(35)45)29(48)38-18(3)27(36)46/h17-23,25-26,37,44H,5-16,34H2,1-4H3,(H2,35,45)(H2,36,46)(H,38,48)(H,39,49)(H,40,51)(H,41,47)(H,42,50)/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1

Property Name	Value
Molecular Formula	C33H58N10O9
Molecular Weight	738.44
AlogP	2.39
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	21.0
Polar Surface Area	329.7
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C33H58N10O9

Molecular Weight

738.44

AlogP

2.39

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

21.0

Polar Surface Area

329.7

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	157476-77-2
NORMAN SUSDAT
FDA SRS	3B91V02Q5G

Resources

Reference

CAS NUMBER

157476-77-2

NORMAN SUSDAT

FDA SRS

3B91V02Q5G

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

LAGATIDE

Structure

Physicochemical Descriptors

Cross References