N-[(2Z)-2-({(3S,4R)-N²-[(2R,3R,4S)-7-[(Diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3,4-dimethyl-L-glutaminyl}amino)-2-buteno yl]-D-allothreonyl-N⁵-(diaminomethylene)-D-ornithyl-L-leucyl-N²-methyl-L-glutaminyl-(βR)-β-methoxy-D-tyrosyl-N-methyl-L-alanine

More details:

• Systematic name

  N-[(2Z)-2-({(3S,4R)-N~2~-[(2R,3R,4S)-7-[(Diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3,4-dimethyl-L-glutaminyl}amino)-2-buteno yl]-D-allothreonyl-N~5~-(diaminomethylene)-D-ornithyl-L-leucyl-N~2~-methyl-L-glutaminyl-(betaR)-beta-methoxy-D-tyrosyl-N-methyl-L-alanine

• SMILES

  O=C(N[C@@H](C(=O)N[C@@H](CCC/N=C(\N)N)[C@@H](O)[C@@H](O)C(=O)N[C@H](C(=O)N\C(=C/C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O)C)C)[C@H](OC)c1ccc(O)cc1)CCC(=O)N)CC(C)C)CCC/N=C(\N)N)[C@H](O)C)[C@@H](C)[C@H](C(=O)N)C)C)[C@@H]([C@H](O)[C@H](C)CC(C)C)C

• Std. InChi

  InChI=1S/C68H116N18O20/c1-16-42(78-61(99)48(34(7)35(8)55(70)93)82-63(101)53(92)52(91)43(19-17-27-75-67(71)72)79-57(95)37(10)77-56(94)36(9)51(90)33(6)29-31(2)3)58(96)83-49(39(12)87)62(100)80-44(20-18-28-76-68(73)74)59(97)81-45(30-32(4)5)64(102)86(14)46(25-26-47(69)89)60(98)84-50(65(103)85(13)38(11)66(104)105)54(106-15)40-21-23-41(88)24-22-40/h16,21-24,31-39,43-46,48-54,87-88,90-92H,17-20,25-30H2,1-15H3,(H2,69,89)(H2,70,93)(H,77,94)(H,78,99)(H,79,95)(H,80,100)(H,81,97)(H,82,101)(H,83,96)(H,84,98)(H,104,105)(H4,71,72,75)(H4,73,74,76)/b42-16-/t33-,34+,35-,36-,37-,38+,39-,43+,44-,45+,46+,48+,49-,50-,51-,52-,53-,54-/m1/s1

• Std. InChIKey

  BBJLOYGGTHNYBP-DUAFHGNRSA-N

• Cite this record

  CSID:9861597, http://www.chemspider.com/Chemical-Structure.9861597.html (accessed 13:34, Jul 2, 2024)