G86

N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

Created: 2011-07-25
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count97
Chiral Atom Count5
Bond Count98
Aromatic Bond Count6
2D diagram of G86
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Chemical Component Summary

NameN-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)ethyl (4R)-4-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
FormulaC33 H52 N4 O8
Molecular Weight632.788
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C
SMILESCACTVS3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OC(C)(C)C)[CH](C)OC(C)(C)C
SMILESOpenEye OEToolkits1.7.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OC(C)(C)C
Canonical SMILESCACTVS3.370 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.2 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C33H52N4O8/c1-9-43-26(38)16-15-24(20-23-17-18-34-28(23)39)35-29(40)25(19-22-13-11-10-12-14-22)36-30(41)27(21(2)44-32(3,4)5)37-31(42)45-33(6,7)8/h10-14,21,23-25,27H,9,15-20H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t21-,23+,24-,25+,27+/m1/s1
InChIKeyInChI1.03 SNZMLKYHPQYHPN-DPURIWRLSA-N

Related Resource References

Resource NameReference
PubChem 137349410