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Substance Name: l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N2-(N-(N-(N-((1,1-dimethylethoxy)carbonyl)-l-phenylalanyl)-l-phenylalanyl)-l-tryptophyl)-N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester
RN: 76408-79-2
InChIKey: BKUZQKMYZRFHKN-VAUKXMDKSA-N

Molecular Formula

  • C85-H108-N14-O22-S3

Molecular Weight

  • 1774.0622
 
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Names and Synonyms

Synonym

  • EINECS 278-452-5

Systematic Name

  • l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N2-(N-(N-(N-((1,1-dimethylethoxy)carbonyl)-l-phenylalanyl)-l-phenylalanyl)-l-tryptophyl)-N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester

Registry Numbers

CAS Registry Number

  • 76408-79-2

System Generated Number

  • 0076408792

Structure Descriptors

InChI

1S/C85H108N14O22S3/c1-53(101)72(80(110)92-67(45-57-26-14-9-15-27-57)78(108)97-73(54(2)102)81(111)93-70(49-100)79(109)94-71(50-122-52-88-55(3)103)82(112)119-41-43-124(117,118)51-59-35-37-62(38-36-59)99-98-61-30-18-11-19-31-61)96-74(104)65(34-22-23-39-86-83(113)120-40-42-123(7,115)116)89-77(107)69(47-60-48-87-64-33-21-20-32-63(60)64)91-75(105)66(44-56-24-12-8-13-25-56)90-76(106)68(46-58-28-16-10-17-29-58)95-84(114)121-85(4,5)6/h8-21,24-33,35-38,48,53-54,65-73,87,100-102H,22-23,34,39-47,49-52H2,1-7H3,(H,86,113)(H,88,103)(H,89,107)(H,90,106)(H,91,105)(H,92,110)(H,93,111)(H,94,109)(H,95,114)(H,96,104)(H,97,108)/b99-98+/t53-,54-,65+,66+,67+,68+,69+,70+,71+,72+,73+/m1/s1

InChIKey

BKUZQKMYZRFHKN-VAUKXMDKSA-N

Smiles

C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCNC(=O)C)C(=O)OCCS(=O)(=O)Cc2ccc(cc2)/N=N/c3ccccc3)NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)C)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](Cc7ccccc7)NC(=O)OC(C)(C)C)O