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Substance Name: BMS 180742
RN: 138828-04-3
InChIKey: BYWFWGVNLIBMIK-VMIARKKQSA-N

Molecular Formula

  • C67-H93-N11-O22

Molecular Weight

  • 1404.5267
 
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Names and Synonyms

Name of Substance

  • BMS 180742

Synonym

  • Succinyl-phe-glu-pro-ile-pro-glu-glu-tyr-cyclohexylalanine-gln

Systematic Name

  • L-Glutamine, N2-(N-(N-(N-(N-(1-(N-(1-(N-(N-(3-carboxy-1-oxopropyl)-L-phenylalanyl)-L-alpha-glutamyl)-L-prolyl)-L-isoleucyl)-L-prolyl)-L-alpha-glutamyl)-L-alpha-glutamyl)-L-tyrosyl)-3-cyclohexyl-L-alanyl)-

Registry Numbers

CAS Registry Number

  • 138828-04-3

System Generated Number

  • 0138828043

Structure Descriptors

InChI

1S/C67H93N11O22/c1-3-37(2)57(75-62(94)49-17-10-32-76(49)64(96)45(24-30-55(86)87)73-60(92)46(35-39-14-8-5-9-15-39)70-52(81)27-31-56(88)89)66(98)77-33-11-16-48(77)61(93)72-44(23-29-54(84)85)58(90)71-43(22-28-53(82)83)59(91)74-47(36-40-18-20-41(79)21-19-40)65(97)78(50(67(99)100)25-26-51(69)80)63(95)42(68)34-38-12-6-4-7-13-38/h5,8-9,14-15,18-21,37-38,42-50,57,79H,3-4,6-7,10-13,16-17,22-36,68H2,1-2H3,(H2,69,80)(H,70,81)(H,71,90)(H,72,93)(H,73,92)(H,74,91)(H,75,94)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,99,100)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-/m0/s1

InChIKey

BYWFWGVNLIBMIK-VMIARKKQSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N([C@@H](CCC(=O)N)C(=O)O)C(=O)[C@H](CC3CCCCC3)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)O