EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q645668975
EPA CompTox	DTXSID00181161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q645668975

EPA CompTox

DTXSID00181161


InChI Key	NHKCCADZVLTPPO-UHFFFAOYSA-N
Smiles	C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O
InChI	InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)

InChI Key

NHKCCADZVLTPPO-UHFFFAOYSA-N

Smiles

C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O

InChI

InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)

Property Name	Value
Molecular Formula	C27H48N6O9
Molecular Weight	600.35
AlogP	3.37
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Polar Surface Area	219.39
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H48N6O9

Molecular Weight

600.35

AlogP

3.37

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Polar Surface Area

219.39

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	32089-78-4
NORMAN SUSDAT
FDA SRS	Q645668975
PubChem	161532
ChemSpider	141883.0

Resources

Reference

CAS NUMBER

32089-78-4

NORMAN SUSDAT

FDA SRS

Q645668975

PubChem

161532

ChemSpider

141883.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NOCARDAMIN

Structure

Physicochemical Descriptors

Cross References