EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5DS6P3FN1B
EPA CompTox	DTXSID10211024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5DS6P3FN1B

EPA CompTox

DTXSID10211024


InChI Key	KLJMBTNEMQEFJF-GJUCXCGXSA-N
Smiles	[K+].CC1(C)SC(N[C@H]1C(O)=O)[C@H](N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)[C@@H](N)C2N[C@@H](C(O)=O)C(C)(C)S2)C(=O)NC(CCCCNC(=O)[C@@H](N)C3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O
InChI	InChI=1S/C42H74N12O13S3/c1-40(2)25(37(62)63)52-33(68-40)22(44)30(57)47-16-10-7-13-19(43)28(55)50-20(14-8-11-17-48-31(58)23(45)34-53-26(38(64)65)41(3,4)69-34)29(56)51-21(36(60)61)15-9-12-18-49-32(59)24(46)35-54-27(39(66)67)42(5,6)70-35/h19-27,33-35,52-54H,7-18,43-46H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,55)(H,51,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t19?,20?,21?,22-,23-,24-,25+,26+,27+,33?,34?,35?/m1/s1

InChI Key

KLJMBTNEMQEFJF-GJUCXCGXSA-N

Smiles

[K+].CC1(C)SC(N[C@H]1C(O)=O)[C@H](N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)[C@@H](N)C2N[C@@H](C(O)=O)C(C)(C)S2)C(=O)NC(CCCCNC(=O)[C@@H](N)C3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O

InChI

InChI=1S/C42H74N12O13S3/c1-40(2)25(37(62)63)52-33(68-40)22(44)30(57)47-16-10-7-13-19(43)28(55)50-20(14-8-11-17-48-31(58)23(45)34-53-26(38(64)65)41(3,4)69-34)29(56)51-21(36(60)61)15-9-12-18-49-32(59)24(46)35-54-27(39(66)67)42(5,6)70-35/h19-27,33-35,52-54H,7-18,43-46H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,55)(H,51,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t19?,20?,21?,22-,23-,24-,25+,26+,27+,33?,34?,35?/m1/s1

Property Name	Value
Molecular Formula	C42H74N12O13S3
Molecular Weight	1050.47
AlogP	1.09
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	16.0
Number of Rotational Bond	29.0
Polar Surface Area	452.32
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C42H74N12O13S3

Molecular Weight

1050.47

AlogP

1.09

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

16.0

Number of Rotational Bond

29.0

Polar Surface Area

452.32

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	61990-92-9
NORMAN SUSDAT
FDA SRS	5DS6P3FN1B

Resources

Reference

CAS NUMBER

61990-92-9

NORMAN SUSDAT

FDA SRS

5DS6P3FN1B

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

BENPENOLISIN

Structure

Physicochemical Descriptors

Cross References