EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7CZF3L922Y
EPA CompTox	DTXSID8048575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7CZF3L922Y

EPA CompTox

DTXSID8048575


InChI Key	BJFIDCADFRDPIO-DZCXQCEKSA-N
Smiles	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
InChI	InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29+,30+,31-,32-,33-,34+,35+/m0/s1

InChI Key

BJFIDCADFRDPIO-DZCXQCEKSA-N

Smiles

NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N

InChI

InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29+,30+,31-,32-,33-,34+,35+/m0/s1

Property Name	Value
Molecular Formula	C46H65N13O12S2
Molecular Weight	1055.43
AlogP	4.7
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	16.0
Number of Rotational Bond	19.0
Polar Surface Area	452.95
Heavy Atoms	73.0

Property Name

Value

Molecular Formula

C46H65N13O12S2

Molecular Weight

1055.43

AlogP

4.7

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

16.0

Number of Rotational Bond

19.0

Polar Surface Area

452.95

Heavy Atoms

73.0

Resources	Reference
CAS NUMBER	50-57-7
NORMAN SUSDAT
FDA SRS	7CZF3L922Y
PubChem	644076
ChemSpider	559125.0

Resources

Reference

CAS NUMBER

50-57-7

NORMAN SUSDAT

FDA SRS

7CZF3L922Y

PubChem

644076

ChemSpider

559125.0

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

LYPRESSIN

Structure

Physicochemical Descriptors

Cross References