6NG

N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide

Created: 2016-05-09
Last modified:  2016-12-21

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count2
Bond Count69
Aromatic Bond Count6
2D diagram of 6NG
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Chemical Component Summary

NameN~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{R})-2,3,3-trimethylbutyl]amino]pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
FormulaC22 H38 N3 O5 P
Molecular Weight455.528
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1ccccc1COC(=O)NCP(NC(C(NCC(C)C(C)(C)C)=O)CC(C)C)(=O)O
SMILESCACTVS3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)(C)C
SMILESOpenEye OEToolkits2.0.4CC(C)CC(C(=O)NCC(C)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.4 C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C
InChIInChI1.03 InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19-/m0/s1
InChIKeyInChI1.03 XXIXMIAOXNBYOY-HKUYNNGSSA-N

Related Resource References

Resource NameReference
PubChem 122707100