4-AMINO-1-METHYL-N-(1-METHYL-5-(1-METHYL-5-(3-(METHYLAMINO)-3-OXOPROPYLCARBAMOYL)-1H-PYRROL-3-YLCARBAMOYL)-1H-PYRROL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE HYDROCHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BZXICUQUJHDDAN-UHFFFAOYSA-N
Smiles Cl.CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C
InChI
InChI=1S/C22H28N8O4.ClH/c1-24-19(31)5-6-25-20(32)17-8-14(11-29(17)3)27-22(34)18-9-15(12-30(18)4)26-21(33)16-7-13(23)10-28(16)2;/h7-12H,5-6,23H2,1-4H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29ClN8O4
Molecular Weight 504.97
AlogP -0.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 157.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2261931
PubChem 76330257
CONTENTS