EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	198E564V9F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

198E564V9F


InChI Key	JEKINQUHXULXNI-FIVBFUNISA-N
Smiles	NCCCC[C@H](NC(=O)C(N)CCCCC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O
InChI	InChI=1S/C48H74N12O22/c49-19-5-3-9-29(46(77)78)57-39(70)23(51)7-1-2-8-24(40(71)58-30(47(79)80)10-4-6-20-50)54-45(76)31(21-36(65)66)59-43(74)28(56-42(73)26-12-16-34(62)53-26)14-18-38(69)82-48(81)32(22-37(67)68)60-44(75)27(13-17-35(63)64)55-41(72)25-11-15-33(61)52-25/h23-32H,1-22,49-51H2,(H,52,61)(H,53,62)(H,54,76)(H,55,72)(H,56,73)(H,57,70)(H,58,71)(H,59,74)(H,60,75)(H,63,64)(H,65,66)(H,67,68)(H,77,78)(H,79,80)/t23?,24?,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

InChI Key

JEKINQUHXULXNI-FIVBFUNISA-N

Smiles

NCCCC[C@H](NC(=O)C(N)CCCCC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O

InChI

InChI=1S/C48H74N12O22/c49-19-5-3-9-29(46(77)78)57-39(70)23(51)7-1-2-8-24(40(71)58-30(47(79)80)10-4-6-20-50)54-45(76)31(21-36(65)66)59-43(74)28(56-42(73)26-12-16-34(62)53-26)14-18-38(69)82-48(81)32(22-37(67)68)60-44(75)27(13-17-35(63)64)55-41(72)25-11-15-33(61)52-25/h23-32H,1-22,49-51H2,(H,52,61)(H,53,62)(H,54,76)(H,55,72)(H,56,73)(H,57,70)(H,58,71)(H,59,74)(H,60,75)(H,63,64)(H,65,66)(H,67,68)(H,77,78)(H,79,80)/t23?,24?,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

Property Name	Value
Molecular Formula	C48H74N12O22
Molecular Weight	1170.5
AlogP	1.48
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	17.0
Number of Rotational Bond	40.0
Polar Surface Area	601.24
Heavy Atoms	82.0

Property Name

Value

Molecular Formula

C48H74N12O22

Molecular Weight

1170.5

AlogP

1.48

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

17.0

Number of Rotational Bond

40.0

Polar Surface Area

601.24

Heavy Atoms

82.0

Resources	Reference
CAS NUMBER	134143-28-5
NORMAN SUSDAT
FDA SRS	198E564V9F

Resources

Reference

CAS NUMBER

134143-28-5

NORMAN SUSDAT

FDA SRS

198E564V9F

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

GLASPIMOD

Structure

Physicochemical Descriptors

Cross References