(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,7S,13S,16S,19S,22S,25R,28S,31R,36R,42S)-31-amino-7,22-bis(4-aminobutyl)-42-(2-amino-2-oxo-ethyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-45-isobutyl-16-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-4-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoic acid

More details:

• Systematic name

  (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,7S,13S,16S,19S,22S,25R,28S,31R,36R,42S)-31-amino-7,22-bis(4-aminobutyl)-42-(2-amino-2-oxo-ethyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-45-isobutyl-16-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-4-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoic acid

• SMILES

  CSCC[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CC1C=CC=CC=1)C(=O)N[C@@H](CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

• Std. InChi

  InChI=1S/C105H156N28O34S5/c1-9-51(6)83(103(164)126-71(105(166)167)35-54-41-112-58-22-14-13-21-56(54)58)132-102(163)82(50(4)5)131-97(158)70(40-81(144)145)124-88(149)61(25-27-76(109)136)117-93(154)66(36-55-42-111-48-113-55)121-101(162)75-45-170-169-44-57(108)85(146)127-72(43-134)98(159)130-73-46-171-172-47-74(100(161)119-64(33-49(2)3)91(152)122-67(37-77(110)137)94(155)120-65(92(153)129-75)34-53-19-11-10-12-20-53)128-89(150)62(26-28-78(138)139)116-86(147)59(23-15-17-30-106)114-96(157)69(39-80(142)143)125-104(165)84(52(7)135)133-90(151)63(29-32-168-8)118-95(156)68(38-79(140)141)123-87(148)60(115-99(73)160)24-16-18-31-107/h10-14,19-22,41-42,48-52,57,59-75,82-84,112,134-135H,9,15-18,23-40,43-47,106-108H2,1-8H3,(H2,109,136)(H2,110,137)(H,111,113)(H,114,157)(H,115,160)(H,116,147)(H,117,154)(H,118,156)(H,119,161)(H,120,155)(H,121,162)(H,122,152)(H,123,148)(H,124,149)(H,125,165)(H,126,164)(H,127,146)(H,128,150)(H,129,153)(H,130,159)(H,131,158)(H,132,163)(H,133,151)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t51-,52+,57-,59-,60-,61-,62?,63-,64?,65?,66-,67-,68-,69?,70-,71-,72-,73-,74-,75-,82-,83-,84-/m0/s1

• Std. InChIKey

  BOQKWORWRAYXSI-FKGQXGDQSA-N

• Cite this record

  CSID:78431101, http://www.chemspider.com/Chemical-Structure.78431101.html (accessed 05:14, May 29, 2024)