L-796,778   Click here for help

GtoPdb Ligand ID: 2073

Synonyms: L-796778 | L796778
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 5
Rotatable bonds 22
Topological polar surface area 194.79
Molecular weight 584.3
XLogP 3.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)OC)NC(=O)C(NC(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCCC
Isomeric SMILES NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](NC(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCCC
InChI InChI=1S/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/t23-,24+,25+/m1/s1
InChI Key KEATTYUTWJKTRT-DSITVLBTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (2S)-6-amino-2-[[(2R)-2-[[(2S)-1-[(4-nitrophenyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoyl]amino]hexanoate
Synonyms Click here for help
L-796778 | L796778
Database Links Click here for help
GtoPdb PubChem SID 135650498
PubChem CID 5311373
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