(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID

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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 JTCKJKMSICEQDC-DEOSSOPVSA-N
Smiles OC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCC(=O)N3c4ccccc4C=Cc5ccccc35
InChI
InChI=1S/C28H25N3O3/c32-27(31-25-11-5-1-7-19(25)13-14-20-8-2-6-12-26(20)31)15-16-29-24(28(33)34)17-21-18-30-23-10-4-3-9-22(21)23/h1-14,18,24,29-30H,15-17H2,(H,33,34)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25N3O3
Molecular Weight 451.52
AlogP 1.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 85.43
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2234129
PubChem 76322385
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