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GtoPdb Ligand ID: 6370

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 74.02
Molecular weight 434.22
XLogP 4.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NCCN(C(=O)OC(c1ccccc1)C)Cc1ccc(c(c1)OC)OCc1ccccc1
Isomeric SMILES NCCN(C(=O)O[C@@H](c1ccccc1)C)Cc1ccc(c(c1)OC)OCc1ccccc1
InChI InChI=1S/C26H30N2O4/c1-20(23-11-7-4-8-12-23)32-26(29)28(16-15-27)18-22-13-14-24(25(17-22)30-2)31-19-21-9-5-3-6-10-21/h3-14,17,20H,15-16,18-19,27H2,1-2H3/t20-/m1/s1
InChI Key URRBLVUOXIGNQR-HXUWFJFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
Database Links Click here for help
GtoPdb PubChem SID 178102988
PubChem CID 73755215
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