G83

ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-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 Count97
Chiral Atom Count4
Bond Count99
Aromatic Bond Count12
2D diagram of G83
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Chemical Component Summary

NameETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-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)ethyl (4R)-4-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
FormulaC36 H48 N4 O9
Molecular Weight680.788
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)CC(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](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
SMILESOpenEye OEToolkits1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=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](CC(=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](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
InChIInChI1.03 InChI=1S/C36H48N4O9/c1-5-47-30(41)17-16-27(21-26-18-19-37-32(26)43)38-33(44)28(20-24-12-8-6-9-13-24)39-34(45)29(22-31(42)49-36(2,3)4)40-35(46)48-23-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t26-,27+,28-,29-/m0/s1
InChIKeyInChI1.03 DAQSBCFYXOITIO-CRNKYVSFSA-N

Related Resource References

Resource NameReference
PubChem 137349407