EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


InChI Key	LVNLWHDCVLQYNE-UHFFFAOYSA-N
Smiles	S(=O)(C1=C(C=C(C(C(NCC2N(CC)CCC2)=O)(O)C1SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O)OC)N)(CC)=O
InChI	InChI=1S/C27H44N6O11S2/c1-4-33-10-6-7-15(33)12-31-26(40)27(41)19(44-3)11-17(29)22(46(42,43)5-2)23(27)45-14-18(24(37)30-13-21(35)36)32-20(34)9-8-16(28)25(38)39/h11,15-16,18,23,41H,4-10,12-14,28-29H2,1-3H3,(H,30,37)(H,31,40)(H,32,34)(H,35,36)(H,38,39)

InChI Key

LVNLWHDCVLQYNE-UHFFFAOYSA-N

Smiles

S(=O)(C1=C(C=C(C(C(NCC2N(CC)CCC2)=O)(O)C1SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O)OC)N)(CC)=O

InChI

InChI=1S/C27H44N6O11S2/c1-4-33-10-6-7-15(33)12-31-26(40)27(41)19(44-3)11-17(29)22(46(42,43)5-2)23(27)45-14-18(24(37)30-13-21(35)36)32-20(34)9-8-16(28)25(38)39/h11,15-16,18,23,41H,4-10,12-14,28-29H2,1-3H3,(H,30,37)(H,31,40)(H,32,34)(H,35,36)(H,38,39)

Property Name	Value
Molecular Formula	C27H44N6O11S2
Molecular Weight	692.25
AlogP	-0.03
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	18.0
Polar Surface Area	291.25
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C27H44N6O11S2

Molecular Weight

692.25

AlogP

-0.03

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

18.0

Polar Surface Area

291.25

Heavy Atoms

46.0

Resources	Reference
NORMAN SUSDAT

Resources

Reference

NORMAN SUSDAT

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

2-AMINO-5-[[3-[3-AMINO-6-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-6-HYDROXY-5-METHOXYCYCLOHEXA-2,4-DIEN-1-YL]SULFANYL-1-(CARBOXYMETHYLAMINO)-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID (AMISULPRIDE-MET 43 -692)

Structure

Physicochemical Descriptors

Cross References