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Substance Name: N-tert-Butyloxycarbonyl-valyl-alanyl-leucyl-aminoisobutyryl-valyl-alanyl-leucyl(valyl-alanyl-leucyl-aminoisobutyryl)(2) methyl ester
RN: 130378-94-8
InChIKey: NMDCFIUFBQNWOC-WBTSDLPUSA-N

Molecular Formula

  • C74-H133-N15-O18

Molecular Weight

  • 1520.95
 
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Names and Synonyms

Name of Substance

  • N-tert-Butyloxycarbonyl-valyl-alanyl-leucyl-aminoisobutyryl-valyl-alanyl-leucyl(valyl-alanyl-leucyl-aminoisobutyryl)(2) methyl ester

Synonyms

  • Boc-val-ala-leu-aib-val-ala-leu-(val-ala-leu-aib)(2) methyl ester
  • Boc-vala methyl ester

Systematic Name

  • Alanine, N-((1,1-dimethylethoxy)carbonyl)-L-valyl-L-alanyl-L-leucyl-2-methylalanyl-L-valyl-L-alanyl-L-leucyl-L-valyl-L-alanyl-L-leucyl-2-methylalanyl-L-valyl-L-alanyl-L-leucyl-2-methyl-, methyl ester

Registry Numbers

CAS Registry Number

  • 130378-94-8

System Generated Number

  • 0130378948

Structure Descriptors

InChI

1S/C74H133N15O18/c1-35(2)30-47(81-56(91)43(17)80-64(99)55(42(15)16)88-70(105)107-71(21,22)23)51(90)34-74(28,69(104)106-29)89(66(101)50(33-38(7)8)84-59(94)46(20)79-63(98)54(41(13)14)87-68(103)73(26,27)76)65(100)49(32-37(5)6)83-58(93)45(19)77-61(96)52(39(9)10)85-60(95)48(31-36(3)4)82-57(92)44(18)78-62(97)53(40(11)12)86-67(102)72(24,25)75/h35-50,52-55H,30-34,75-76H2,1-29H3,(H,77,96)(H,78,97)(H,79,98)(H,80,99)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,102)(H,87,103)(H,88,105)/t43-,44-,45-,46-,47-,48-,49-,50-,52-,53-,54-,55-,74-/m0/s1

InChIKey

NMDCFIUFBQNWOC-WBTSDLPUSA-N

Smiles

C([C@@](N(C([C@@H](NC([C@@H](NC([C@@H](NC(C(N)(C)C)=O)C(C)C)=O)C)=O)CC(C)C)=O)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(C(N)(C)C)=O)C(C)C)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)=O)CC(C)C)=O)(CC([C@@H](NC([C@@H](NC([C@@H](NC(=O)OC(C)(C)C)C(C)C)=O)C)=O)CC(C)C)=O)C)(=O)OC