CNE

(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID


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Chemical Component Summary

Name(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
Identifiers(3S)-5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-[[(2S)-2-[2-[2-ethoxy-5-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl]ethanoylamino]-3-methyl-butanoyl]amino]-4-oxo-pentanoic acid
FormulaC31 H36 Cl F N2 O8 S
Molecular Weight651.143
TypeNON-POLYMER
Isomeric SMILESCCOc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)\C=C\C(=O)OC
InChIInChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
InChIKeyBBHZJDWNUYJWFP-FSJABKHUSA-N

Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count2
Bond Count81
Aromatic Bond Count12

Related Resource References

Resource NameReference
Pharos CHEMBL81038
PubChem 5287959
ChEMBL CHEMBL81038