L-α-Glutamyl-L-threonyl-D-prolyl-N-[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-penta oxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-L-α-asparagine

More details:

• Systematic name

  L-alpha-Glutamyl-L-threonyl-D-prolyl-N-[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-penta oxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-L-alpha-asparagine

• SMILES

  C[C@H]([C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc3ccccc3)Cc4c[nH]c5c4cccc5)CCCCN)Cc6ccc(cc6)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

• Std. InChi

  InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42+,43+,44+,45+,46+,47+,48+,49-,52+,53+/m1/s1

• Std. InChIKey

  HFNHAPQMXICKCF-ZYNSIFMHSA-N

• Cite this record

  CSID:24711805, http://www.chemspider.com/Chemical-Structure.24711805.html (accessed 19:24, Apr 29, 2024)