(2S)-1-[2-(11-{2-[(2S)-2-CARBAMOYLPYRROLIDIN-1-YL]-2-OXOETHYL}-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL)ACETYL]PYRROLIDINE-2-CARBOXAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-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 HUFHHDLDMMGGEU-GDMODBLDSA-N
Smiles NC(=O)[C@@H]1CCCN1C(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N7CCC[C@H]7C(=O)N)C35
InChI
InChI=1S/C25H34N4O6/c26-22(32)12-3-1-5-28(12)14(30)8-24(34)18-10-7-11-17-16(10)20(24)21(17)25(35,19(11)18)9-15(31)29-6-2-4-13(29)23(27)33/h10-13,16-21,34-35H,1-9H2,(H2,26,32)(H2,27,33)/t10?,11?,12-,13-,16?,17?,18?,19?,20?,21?,24?,25?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N4O6
Molecular Weight 486.56
AlogP -2.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 167.26
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2297023
PubChem 76324084
CONTENTS