1VA

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

Created:2013-06-17
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count49
Aromatic Bond Count12
2D diagram of 1VA

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Chemical Component Summary

NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]propanamide
FormulaC20 H21 N3 O3
Molecular Weight351.399
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
SMILESCACTVS3.370OC[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILESCACTVS3.370 OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChIInChI1.03 InChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKeyInChI1.03 PKPIHOLUWUTPLW-HNNXBMFYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3092553
PubChem 72771093, 135566842
ChEMBL CHEMBL3092553