SLH

?

Summary

Name:(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
Formula:C25 H35 N5 O2
Formal charge:0
Molecular weight:437.578 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
OpenEye OEToolkits1.9.2(2S)-2-[[(3R,4aS,8aR)-2-(3-phenylazanylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C3C1C(CCCC1)CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4
InChIInChI1.03InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23-,24+/m0/s1
InChIKeyInChI1.03HCMRRQNNHUOUJM-NVXDSCFRSA-N
SMILES_CANONICALCACTVS3.385O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)CCNc4ccccc4
SMILESCACTVS3.385O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)CCNc4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(cc1)NCCC(=O)N2C[C@@H]3CCCC[C@H]3C[C@@H]2CN[C@@H](Cc4cnc[nH]4)C=O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O
169117
PDB entries from 2020-09-23