8JH

~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Created: 2017-02-08
Last modified:  2017-06-21

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count62
Aromatic Bond Count6
2D diagram of 8JH
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Chemical Component Summary

Name~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
FormulaC19 H33 N4 O5 P
Molecular Weight428.463
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN
SMILESOpenEye OEToolkits2.0.6CC(C)CC(C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)C[C@@H](C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C19H33N4O5P/c1-15(2)12-17(18(24)21-11-7-6-10-20)23-29(26,27)14-22-19(25)28-13-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14,20H2,1-2H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1
InChIKeyInChI1.03 NELYNJBBQIDLOY-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 129009683
ChEMBL CHEMBL4089641