EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D6NBQ3H12U
EPA CompTox	DTXSID701031259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D6NBQ3H12U

EPA CompTox

DTXSID701031259


InChI Key	PZLOCBSBEUDCPF-YJIVIRPOSA-N
Smiles	CNCC[C@@H](O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(O)=O
InChI	InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1

InChI Key

PZLOCBSBEUDCPF-YJIVIRPOSA-N

Smiles

CNCC[C@@H](O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(O)=O

InChI

InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1

Property Name	Value
Molecular Formula	C18H29N3O5S1
Molecular Weight	399.18
AlogP	-0.43
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	122.13
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H29N3O5S1

Molecular Weight

399.18

AlogP

-0.43

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

122.13

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	149951-16-6
NORMAN SUSDAT
FDA SRS	D6NBQ3H12U

Resources

Reference

CAS NUMBER

149951-16-6

NORMAN SUSDAT

FDA SRS

D6NBQ3H12U

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

LENAPENEM

Structure

Physicochemical Descriptors

Cross References