compound 5m [PMID: 9216829]   Click here for help

GtoPdb Ligand ID: 3098

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 18
Topological polar surface area 133.68
Molecular weight 706.33
XLogP 6.04
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CN(C(=O)C1C(C(=O)O)C(C1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)CC(C)C)C(=O)O)Cc1ccc(cc1)Oc1ccccc1)C
Isomeric SMILES CC(CN(C(=O)[C@@H]1[C@H](C(=O)O)[C@H]([C@H]1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)CC(C)C)C(=O)O)Cc1ccc(cc1)Oc1ccccc1)C
InChI InChI=1S/C42H46N2O8/c1-27(2)23-43(25-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-28(3)4)26-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,27-28,35-38H,23-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChI Key ZXCUOCHXNYWBBG-ZQWQDMLBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2S,3S,4S)-3,4-bis[(2-methylpropyl)[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL304119
GtoPdb PubChem SID 135649672
PubChem CID 10818542
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