PP8

2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count5
Bond Count90
Aromatic Bond Count6
2D diagram of PP8
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Chemical Component Summary

Name2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER
Systematic Name (OpenEye OEToolkits)[(1R)-1-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butyl]-[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-phosphinic acid
FormulaC29 H47 N4 O9 P
Molecular Weight626.679
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)CC(=O)N)C(C)C)CC(C)C
SMILESCACTVS3.341COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)CC(C)C)C(C)C
SMILESOpenEye OEToolkits1.5.0CC(C)CC(NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC
Canonical SMILESCACTVS3.341 COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)[P@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI1.03 InChI=1S/C29H47N4O9P/c1-17(2)13-24(35)32-26(19(5)6)28(37)31-21(16-23(30)34)27(36)33-25(14-18(3)4)43(39,40)42-22(29(38)41-7)15-20-11-9-8-10-12-20/h8-12,17-19,21-22,25-26H,13-16H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)(H,39,40)/t21-,22-,25+,26-/m0/s1
InChIKeyInChI1.03 SGKZZKPYLILTJX-RLBRRGQKSA-N

Related Resource References

Resource NameReference
PubChem 444681
ChEMBL CHEMBL557341