Glycylglycyl-N-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-{[(2S)-2-{(2-amino-2-oxoethyl)[(2S)-1,6-diamino-1-oxo-2-hexanyl]carbamoyl}-1-pyrrolidinyl]carbonyl}-10-(3-amino-3-oxopropyl)-13-benzyl- 16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]glycinamide acetate (1:1)

More details:

• Systematic name

  Glycylglycyl-N-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-{[(2S)-2-{(2-amino-2-oxoethyl)[(2S)-1,6-diamino-1-oxo-2-hexanyl]carbamoyl}-1-pyrrolidinyl]carbonyl}-10-(3-amino-3-oxopropyl)-13-benzyl- 16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]glycinamide acetate (1:1)

• SMILES

  CC(=O)O.c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N4CCC[C@H]4C(=O)N(CC(=O)N)[C@@H](CCCCN)C(=O)N)CC(=O)N)CCC(=O)N

• Std. InChi

  InChI=1S/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-37(45(58)76)68(25-41(57)72)52(83)38-10-6-18-67(38)51(82)36-27-85-84-26-35(61-44(75)24-60-43(74)23-59-42(73)22-54)50(81)64-33(20-29-11-13-30(69)14-12-29)48(79)63-32(19-28-7-2-1-3-8-28)47(78)62-31(15-16-39(55)70)46(77)65-34(21-40(56)71)49(80)66-36;1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H2,58,76)(H,59,73)(H,60,74)(H,61,75)(H,62,78)(H,63,79)(H,64,81)(H,65,77)(H,66,80);1H3,(H,3,4)/t31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1

• Std. InChIKey

  LHXRPSJDWCCZBX-LCGYVTRFSA-N

• Cite this record

  CSID:68057606, http://www.chemspider.com/Chemical-Structure.68057606.html (accessed 09:35, Apr 29, 2024)