N⁵-[(1-{[10-(3-Amino-3-oxopropyl)-19-[(N-{[(ammonioacetyl)ammonio]acetyl}glycyl)amino]-7-(2-ammonio-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazac ycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-6-[(2-ammonio-2-oxoethyl)amino]-6-oxo-1,5-hexanediaminium

More details:

• Systematic name

  N~5~-[(1-{[10-(3-Amino-3-oxopropyl)-19-[(N-{[(ammonioacetyl)ammonio]acetyl}glycyl)amino]-7-(2-ammonio-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazac ycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-6-[(2-ammonio-2-oxoethyl)amino]-6-oxo-1,5-hexanediaminium

• SMILES

  c1ccc(cc1)C[C@H]2C(=N[C@H](C(=N[C@H](C(=N[C@H](CSSC[C@@H](C(=N[C@H](C(=N2)O)Cc3ccc(cc3)O)O)N=C(CN=C(C[NH+]=C(C[NH3+])O)O)O)C(=O)N4CCC[C@@H]4C(=[NH+]C(CCCC[NH3+])C(=NCC(=[NH2+])O)O)O)O)CC(=[NH2+])O)O)CCC(=N)O)O

• Std. InChi

  InChI=1S/C52H74N16O15S2/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/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)/p+6

• Std. InChIKey

  BENFXAYNYRLAIU-UHFFFAOYSA-T

• Cite this record

  CSID:21234779, http://www.chemspider.com/Chemical-Structure.21234779.html (accessed 05:14, Apr 27, 2024)