(2S)-1-{[(4R,7S,10S,13S,16S,19S)-19-{[({[(Aminoacetyl)amino]acetyl}amino)acetyl]amino}-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}-N-{(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxo-2-hexanyl}-2-pyrrolidinecarboxamide (non-preferred name)

More details:

• Systematic name

  (2S)-1-{[(4R,7S,10S,13S,16S,19S)-19-{[({[(Aminoacetyl)amino]acetyl}amino)acetyl]amino}-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}-N-{(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxo-2-hexanyl}-2-pyrrolidinecarboxamide (non-preferred name)

• SMILES

  C1=CC=C(C=C1)C[C@H]2C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CSSC[C@H](C(=N[C@@H](CC3=CC=C(C=C3)O)C(=N2)O)O)N=C(CN=C(CN=C(CN)O)O)O)C(=O)N4CCC[C@H]4C(=N[C@@H](CCCCN)C(=NCC(=N)O)O)O)O)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[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

• 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)/t31-,32-,33-,34-,35-,36+,37-,38-/m0/s1

• Std. InChIKey

  BENFXAYNYRLAIU-MOXLQHJXSA-N

• Cite this record

  CSID:58780781, http://www.chemspider.com/Chemical-Structure.58780781.html (accessed 00:54, Apr 19, 2024)