(2S)-1-({(4R,7S,10S,13R,16S,19R)-19-{[({[(Aminoacetyl)amino]acetyl}amino)acetyl]amino}-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-13-[(²H₅)phenylmet hyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-N-{(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxo-2-hexanyl}-2-pyrrolidinecarboxamide acetate (1:1) (non-preferred name)

More details:

• Systematic name

  (2S)-1-({(4R,7S,10S,13R,16S,19R)-19-{[({[(Aminoacetyl)amino]acetyl}amino)acetyl]amino}-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-13-[(~2~H_5_)phenylmet hyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-N-{(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxo-2-hexanyl}-2-pyrrolidinecarboxamide acetate (1:1) (non-preferred name)

• SMILES

  [2H]C1=C(C[C@H]2NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)CNC(=O)CNC(=O)CN)C([2H])=C([2H])C([2H])=C1[2H].CC(O)=O

• Std. InChi

  InChI=1S/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;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)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);1H3,(H,3,4)/t31-,32-,33+,34-,35-,36-,37-,38-;/m0./s1/i1D,2D,3D,7D,8D;

• Std. InChIKey

  BYDVFOPTAIPAGA-BHIKFBBFSA-N

• Cite this record

  CSID:107443880, http://www.chemspider.com/Chemical-Structure.107443880.html (accessed 14:20, May 9, 2024)