N-(8-Methylnonanoyl)-L-tryptophyl-D-α-glutamyl-(3R)-N¹-{(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-2-butanyl]-15-[(R)-carboxy(methoxy)methyl]-21-(carboxy methyl)-6-[(2R)-1-carboxy-2-propanyl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-3-hydroxy-L-aspartamide

More details:

• Systematic name

  N-(8-Methylnonanoyl)-L-tryptophyl-D-alpha-glutamyl-(3R)-N~1~-{(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-2-butanyl]-15-[(R)-carboxy(methoxy)methyl]-21-(carboxy methyl)-6-[(2R)-1-carboxy-2-propanyl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-3-hydroxy-L-aspartamide

• SMILES

  CC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN(C)C1=O)[C@@H](OC)C(O)=O)[C@H](C)CC(O)=O)[C@@H](C)CC

• Std. InChi

  InChI=1S/C73H111N17O27/c1-10-35(4)55-73(115)117-38(7)56(87-70(111)57(59(101)61(76)102)88-64(105)43(24-25-51(95)96)83-65(106)44(28-39-31-77-41-21-16-15-20-40(39)41)80-48(92)23-14-12-11-13-19-34(2)3)71(112)90(8)33-50(94)79-37(6)62(103)84-46(30-53(99)100)66(107)82-42(22-17-18-26-74)63(104)89-58(60(116-9)72(113)114)68(109)78-32-49(93)81-45(29-47(75)91)67(108)85-54(69(110)86-55)36(5)27-52(97)98/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1

• Std. InChIKey

  CBNVAXBNVYSAHR-KRNKDTLPSA-N

• Cite this record

  CSID:78438725, http://www.chemspider.com/Chemical-Structure.78438725.html (accessed 07:27, Jun 17, 2024)