(S)-METHYL 2-((S)-2-(3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLAMIDO)-3-(1H-INDOL-3-YL)PROPANAMIDO)-3-(1H-INDOL-3-YL)PROPANOATE

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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 RNWBPIUGLIJCGQ-PLHFOPKXSA-N
Smiles COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)\C=C\c5cc(OC)c(O)c(OC)c5
InChI
InChI=1S/C34H34N4O7/c1-43-29-14-20(15-30(44-2)32(29)40)12-13-31(39)37-27(16-21-18-35-25-10-6-4-8-23(21)25)33(41)38-28(34(42)45-3)17-22-19-36-26-11-7-5-9-24(22)26/h4-15,18-19,27-28,35-36,40H,16-17H2,1-3H3,(H,37,39)(H,38,41)/b13-12+/t27-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N4O7
Molecular Weight 610.66
AlogP 4.67
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 154.76
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2297050
PubChem 76313174
CONTENTS