BIBO3304   Click here for help

GtoPdb Ligand ID: 1528

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 177.72
Molecular weight 529.28
XLogP 2.07
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(NC(=O)C(c1ccccc1)c1ccccc1)CCCN=C(N)N)NCc1ccc(cc1)CNC(=O)N
Isomeric SMILES O=C([C@H](NC(=O)C(c1ccccc1)c1ccccc1)CCCN=C(N)N)NCc1ccc(cc1)CNC(=O)N
InChI InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1
InChI Key TVMJSGGZULFVCZ-XMMPIXPASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]pentanamide
Database Links Click here for help
BindingDB Ligand 50343731
CAS Registry No. 191868-13-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1774204
GtoPdb PubChem SID 135649991
PubChem CID 5311022
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