L01

3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE

Created: 2006-10-19
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count2
Bond Count82
Aromatic Bond Count18
2D diagram of L01
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Chemical Component Summary

Name3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE
SynonymsHYDROXYETHYLAMINE BACE INHIBITOR
Systematic Name (OpenEye OEToolkits)N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-N,N-dipropyl-benzene-1,3-dicarboxamide
FormulaC32 H41 N3 O4
Molecular Weight531.686
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N(CCC)CCC)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3
SMILESCACTVS3.341CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3
SMILESOpenEye OEToolkits1.5.0CCCN(CCC)C(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(CNCc3cccc(c3)OC)O
Canonical SMILESCACTVS3.341 CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3
Canonical SMILESOpenEye OEToolkits1.5.0 CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNCc3cccc(c3)OC)O
InChIInChI1.03 InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-,30+/m0/s1
InChIKeyInChI1.03 WPRACYICKOKGTO-XZWHSSHBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL443239
PubChem 449107
ChEMBL CHEMBL443239