8KN

(2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid

Created: 2017-02-09
Last modified:  2017-06-21

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count65
Aromatic Bond Count6
2D diagram of 8KN
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Chemical Component Summary

Name(2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid
FormulaC20 H33 N4 O7 P
Molecular Weight472.472
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCCN)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)CC(C(=O)NC(CCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C20H33N4O7P/c1-14(2)11-17(18(25)23-16(19(26)27)9-6-10-21)24-32(29,30)13-22-20(28)31-12-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t16-,17-/m0/s1
InChIKeyInChI1.03 WVIBWHYQVPNZPE-IRXDYDNUSA-N

Related Resource References

Resource NameReference
PubChem 129009682
ChEMBL CHEMBL4084283