(2S)-N-[(1S)-1-[[(1S)-1-[[(Z)-1-[[(3S,6S,9S,12S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isobutyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]carbamoyl]prop-1-enyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(Z)-2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide

More details:

• Systematic name

  (2S)-N-[(1S)-1-[[(1S)-1-[[(Z)-1-[[(3S,6S,9S,12S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isobutyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]carbamoyl]prop-1-enyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(Z)-2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide

• SMILES

  CCCCCC(CC(=O)N/C(=C\C)/C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N/C(=C\C)/C(=O)NC2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)C)CCO)CCN)CCCCN)C)O

• Std. InChi

  InChI=1S/C94H163N21O25/c1-21-24-25-29-56(119)44-71(121)98-58(23-3)93(138)115-38-28-31-69(115)87(132)108-67(45-117)85(130)105-65(42-49(8)9)83(128)111-73(52(14)15)90(135)109-68(46-118)86(131)106-66(43-50(10)11)84(129)112-75(54(18)19)91(136)113-74(53(16)17)89(134)102-59(32-33-70(97)120)78(123)104-64(41-48(6)7)82(127)110-72(51(12)13)88(133)99-57(22-2)77(122)114-76-55(20)140-94(139)62(30-26-27-36-95)103-79(124)60(34-37-96)100-80(125)61(35-39-116)101-81(126)63(40-47(4)5)107-92(76)137/h22-23,47-56,59-69,72-76,116-119H,21,24-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,133)(H,100,125)(H,101,126)(H,102,134)(H,103,124)(H,104,123)(H,105,130)(H,106,131)(H,107,137)(H,108,132)(H,109,135)(H,110,127)(H,111,128)(H,112,129)(H,113,136)(H,114,122)/b57-22-,58-23-/t55-,56?,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,72+,73+,74+,75+,76?/m1/s1

• Std. InChIKey

  GNSYIOGOBDUEMK-COAWQWBJSA-N

• Cite this record

  CSID:17309824, http://www.chemspider.com/Chemical-Structure.17309824.html (accessed 14:19, Jun 16, 2024)