BZY

(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide

Created: 2013-09-23
Last modified:  2014-12-24

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count57
Aromatic Bond Count12
2D diagram of BZY
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Chemical Component Summary

Name(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
Systematic Name (OpenEye OEToolkits)(2R)-2-azanyl-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-4-(4-hydroxyphenyl)butanamide
FormulaC21 H27 N5 O3
Molecular Weight397.471
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(N)CCc2ccc(O)cc2)C
SMILESCACTVS3.385C[CH](NC(=O)[CH](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N
SMILESOpenEye OEToolkits1.7.6CC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCc2ccc(cc2)O)N
Canonical SMILESCACTVS3.385 C[C@H](NC(=O)[C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccc(cc2)O)N)/N
InChIInChI1.03 InChI=1S/C21H27N5O3/c1-13(20(28)25-12-15-2-7-16(8-3-15)19(23)24)26-21(29)18(22)11-6-14-4-9-17(27)10-5-14/h2-5,7-10,13,18,27H,6,11-12,22H2,1H3,(H3,23,24)(H,25,28)(H,26,29)/t13-,18+/m0/s1
InChIKeyInChI1.03 GVEMEQSTGJKMAX-SCLBCKFNSA-N

Related Resource References

Resource NameReference
PubChem 126843253