itriglumide   

GtoPdb Ligand ID: 909

Synonyms: CR-2945
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 86.71
Molecular weight 526.28
XLogP 7.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(c1cccc2c1cccc2)CC(=O)Nc1c(C)cc(cc1C(=O)N1CCC2(CC1)CCCC2)C
Isomeric SMILES OC(=O)C[C@H](c1cccc2c1cccc2)CC(=O)Nc1c(C)cc(cc1C(=O)N1CCC2(CC1)CCCC2)C
InChI InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1
InChI Key MFOOVZCXWVAWOV-RUZDIDTESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3R)-5-[[2-(8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylphenyl]amino]-3-naphthalen-1-yl-5-oxopentanoic acid
International Nonproprietary Names
INN number INN
7931 itriglumide
Synonyms
CR-2945
Database Links
CAS Registry No. 201605-51-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1256717
GtoPdb PubChem SID 135650437
PubChem CID 6604121
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