L-797,591   Click here for help

GtoPdb Ligand ID: 2015

Synonyms: L797591
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 100.35
Molecular weight 607.39
XLogP 6.33
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES NCCC(CC(CNC(=O)C(Cc1cccc2c1cccc2)NC(=O)N(CCc1ccccn1)CCc1ccccc1)(C)C)C
Isomeric SMILES NCCC(CC(CNC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N(CCc1ccccn1)CCc1ccccc1)(C)C)C
InChI InChI=1S/C38H49N5O2/c1-29(19-22-39)27-38(2,3)28-41-36(44)35(26-32-16-11-15-31-14-7-8-18-34(31)32)42-37(45)43(24-20-30-12-5-4-6-13-30)25-21-33-17-9-10-23-40-33/h4-18,23,29,35H,19-22,24-28,39H2,1-3H3,(H,41,44)(H,42,45)/t29?,35-/m1/s1
InChI Key MZKKCMXXGCRPGX-LMZJGDDPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-(6-amino-2,2,4-trimethylhexyl)-3-naphthalen-1-yl-2-[(2-phenylethyl-(2-pyridin-2-ylethyl)carbamoyl)amino]propanamide
Synonyms Click here for help
L797591
Database Links Click here for help
CAS Registry No. 217480-24-5 (source: Scifinder)
GtoPdb PubChem SID 135650499
PubChem CID 9938757
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