G82

ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE

Created: 2011-07-24
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count4
Bond Count102
Aromatic Bond Count12
2D diagram of G82
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Chemical Component Summary

NameETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE
Systematic Name (OpenEye OEToolkits)tert-butyl (4S)-5-[[(2S)-1-[[(2R)-5-ethoxy-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-4-(phenylmethoxycarbonylamino)pentanoate
FormulaC37 H50 N4 O9
Molecular Weight694.814
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
SMILESCACTVS3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
SMILESOpenEye OEToolkits1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
Canonical SMILESCACTVS3.385 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
Canonical SMILESOpenEye OEToolkits1.9.2 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
InChIInChI1.03 InChI=1S/C37H50N4O9/c1-5-48-31(42)18-16-28(23-27-20-21-38-33(27)44)39-35(46)30(22-25-12-8-6-9-13-25)40-34(45)29(17-19-32(43)50-37(2,3)4)41-36(47)49-24-26-14-10-7-11-15-26/h6-15,27-30H,5,16-24H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)(H,41,47)/t27-,28+,29-,30-/m0/s1
InChIKeyInChI1.03 MMMLJIROCXIHMV-XJYHXZFBSA-N

Related Resource References

Resource NameReference
PubChem 137349406