compound 2 [PMID: 24793972]   

GtoPdb Ligand ID: 7798

Synonyms: (1R,2R)-2-PCCA [2]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 59.22
Molecular weight 455.29
XLogP 6.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCc1ccc(cc1)c1ccc(cc1)N(C(=O)C1CC1c1ccccn1)CC(C(CC)C)N
Isomeric SMILES CCCc1ccc(cc1)c1ccc(cc1)N(C(=O)[C@@H]1C[C@H]1c1ccccn1)C[C@H]([C@H](CC)C)N
InChI InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1
InChI Key OBGKRTYDTRUMGO-RFNYNIMXSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel