RWJ-56110   Click here for help

GtoPdb Ligand ID: 3525

Synonyms: RWJ56110
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 19
Topological polar surface area 133.52
Molecular weight 789.28
XLogP 6.57
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES NCCC(C(=O)NCc1ccccc1)NC(=O)C(Cc1ccc(c(c1)F)F)NC(=O)Nc1ccc2c(c1)n(Cc1c(Cl)cccc1Cl)cc2CN1CCCC1
Isomeric SMILES NCC[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](Cc1ccc(c(c1)F)F)NC(=O)Nc1ccc2c(c1)n(Cc1c(Cl)cccc1Cl)cc2CN1CCCC1
InChI InChI=1S/C41H43Cl2F2N7O3/c42-32-9-6-10-33(43)31(32)25-52-24-28(23-51-17-4-5-18-51)30-13-12-29(21-38(30)52)48-41(55)50-37(20-27-11-14-34(44)35(45)19-27)40(54)49-36(15-16-46)39(53)47-22-26-7-2-1-3-8-26/h1-3,6-14,19,21,24,36-37H,4-5,15-18,20,22-23,25,46H2,(H,47,53)(H,49,54)(H2,48,50,55)/t36-,37-/m0/s1
InChI Key SWPAWRHBFNDXEU-BCRBLDSWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-4-amino-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(phenylmethyl)butanamide
Synonyms Click here for help
RWJ56110
Database Links Click here for help
CAS Registry No. 252889-88-6 (source: Scifinder)
ChEMBL Ligand CHEMBL311626
GtoPdb PubChem SID 178100505
PubChem CID 9853822
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