77B

BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE

Created:2006-01-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count5
Bond Count76
Aromatic Bond Count12
2D diagram of 77B

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Chemical Component Summary

NameBENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
SynonymsCA077; N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER
Systematic Name (OpenEye OEToolkits)phenylmethyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(phenylmethylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylate
FormulaC29 H35 N3 O6
Molecular Weight521.605
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C4OC4C(=O)NCc3ccccc3
SMILESCACTVS3.341CC[CH](C)[CH](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3CCC[CH]3C(=O)OCc4ccccc4
SMILESOpenEye OEToolkits1.5.0CCC(C)C(C(=O)N1CCCC1C(=O)OCc2ccccc2)NC(=O)C3C(O3)C(=O)NCc4ccccc4
Canonical SMILESCACTVS3.341 CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc2ccccc2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCc4ccccc4
InChIInChI1.03 InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1
InChIKeyInChI1.03 NFVQITLYIOBLMG-WIGBTLJFSA-N

Related Resource References

Resource NameReference
PubChem 23647362