TCI15   

GtoPdb Ligand ID: 6582

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 178.59
Molecular weight 520.15
XLogP 1.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(NCC(C(=O)O)NC(=O)C1N(CSC1(C)C)S(=O)(=O)c1ccccc1)NCc1ccccc1
Isomeric SMILES O=C(NC[C@@H](C(=O)O)NC(=O)[C@@H]1N(CSC1(C)C)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChI InChI=1S/C23H28N4O6S2/c1-23(2)19(27(15-34-23)35(32,33)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(31)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19-/m0/s1
InChI Key XKLHCUGVLCGKKX-OALUTQOASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-{[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidin-4-yl]formamido}-3-[(benzylcarbamoyl)amino]propanoic acid
Database Links
GtoPdb PubChem SID 178103196
PubChem CID 73755228
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