compound 4 [PMID: 25259874]   

GtoPdb Ligand ID: 8384

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 14
Topological polar surface area 153.6
Molecular weight 428.19
XLogP 1.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES NC(=N)NCCCC(C(=O)O)NC(=O)CSCC(c1ccccc1)c1ccccc1
Isomeric SMILES NC(=N)NCCC[C@@H](C(=O)O)NC(=O)CSCC(c1ccccc1)c1ccccc1
InChI InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChI Key OVJFQPIFXZBDKN-IBGZPJMESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethylsulfanyl)acetyl]amino]pentanoic acid
Database Links
GtoPdb PubChem SID 252166596
PubChem CID 91827355
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