1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoethyl)-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-4-yl]carbonyl}-D-prolyl-N⁵-(d iaminomethylene)-L-ornithylglycinamide acetate (1:1)

More details:

• Systematic name

  1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoethyl)-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-4-yl]carbonyl}-D-prolyl-N~5~-(d iaminomethylene)-L-ornithylglycinamide acetate (1:1)

• SMILES

  CC(O)=O.NC(N)=NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2C=CC=CC=2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

• Std. InChi

  InChI=1S/C46H64N14O12S2.C2H4O2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4)/t28-,29+,30+,31+,32+,33-,34+;/m0./s1

• Std. InChIKey

  MLSVJHOYXJGGTR-COZVRORISA-N

• Cite this record

  CSID:114989930, http://www.chemspider.com/Chemical-Structure.114989930.html (accessed 03:14, Jun 1, 2024)