5-Oxo-D-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13R)-18-amino-13-({(2R)-2-[(2-carbamoylhydrazino)carbonyl]-1-pyrrolidinyl}carbonyl)-4-(4-hydroxybenzyl)-1-(hydroxymethyl)-18-imino-10-isobutyl-7-{[(2-methyl- 2-propanyl)oxy]methyl}-2,5,8,11-tetraoxo-3,6,9,12,17-pentaazaoctadec-1-yl]-L-tryptophanamide acetate (1:1)

More details:

• Systematic name

  5-Oxo-D-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13R)-18-amino-13-({(2R)-2-[(2-carbamoylhydrazino)carbonyl]-1-pyrrolidinyl}carbonyl)-4-(4-hydroxybenzyl)-1-(hydroxymethyl)-18-imino-10-isobutyl-7-{[(2-methyl- 2-propanyl)oxy]methyl}-2,5,8,11-tetraoxo-3,6,9,12,17-pentaazaoctadec-1-yl]-L-tryptophanamide acetate (1:1)

• SMILES

  CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2C=CC=CC=21)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)NNC(N)=O

• Std. InChi

  InChI=1S/C59H84N18O14.C2H4O2/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38;1-2(3)4/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90);1H3,(H,3,4)/t38-,39-,40+,41+,42+,43+,44+,45-,46-;/m1./s1

• Std. InChIKey

  IKDXDQDKCZPQSZ-JBIQUPFSSA-N

• Cite this record

  CSID:129191238, http://www.chemspider.com/Chemical-Structure.129191238.html (accessed 16:13, Jun 1, 2024)