Amino-bis(4-aminobutyl)-(2-amino-2-oxo-ethyl)-(3-amino-3-oxo-propyl)-n-[2-[(2s)-2-[[2-[[2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-benzyl-bis(3-guanidinopropyl)-bis(hydroxymethyl)-pentaisobutyl-trimethyl-pentacosaoxo-[?]carboxamide

Structural Information

Molecular Formula

C₁₂₅H₂₀₈N₄₂O₃₅S₇

SMILES

C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)C)C(=O)NCC(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)C)CC(C)C)CC(=O)N)N)C(=O)N1)CCCCN)CC(C)C)CC(C)C)CC(C)C)CO)CCCCN)CCCNC(=N)N)CC(C)C)CCC(=O)N)CC5=CC=CC=C5)CO

InChI

InChI=1S/C125H208N42O35S7/c1-60(2)38-75-104(183)140-48-95(174)147-70(26-17-19-33-126)107(186)163-86-56-205-204-54-69(128)103(182)155-81(44-92(130)171)116(195)159-78(41-63(7)8)112(191)145-66(12)101(180)151-72(28-21-35-136-124(132)133)109(188)164-89-59-209-207-57-87(166-115(194)80(43-68-24-15-14-16-25-68)160-117(196)82(51-168)149-97(176)47-139-100(179)65(11)144-119(86)198)120(199)146-67(13)102(181)162-85(106(185)143-50-98(177)167-37-23-30-90(167)123(202)142-45-93(172)138-46-94(173)150-84(53-203)99(131)178)55-206-208-58-88(165-110(189)73(29-22-36-137-125(134)135)152-114(193)79(42-64(9)10)158-111(190)74(154-122(89)201)31-32-91(129)170)121(200)153-71(27-18-20-34-127)108(187)161-83(52-169)118(197)157-76(39-61(3)4)105(184)141-49-96(175)148-77(40-62(5)6)113(192)156-75/h14-16,24-25,60-67,69-90,168-169,203H,17-23,26-59,126-128H2,1-13H3,(H2,129,170)(H2,130,171)(H2,131,178)(H,138,172)(H,139,179)(H,140,183)(H,141,184)(H,142,202)(H,143,185)(H,144,198)(H,145,191)(H,146,199)(H,147,174)(H,148,175)(H,149,176)(H,150,173)(H,151,180)(H,152,193)(H,153,200)(H,154,201)(H,155,182)(H,156,192)(H,157,197)(H,158,190)(H,159,195)(H,160,196)(H,161,187)(H,162,181)(H,163,186)(H,164,188)(H,165,189)(H,166,194)(H4,132,133,136)(H4,134,135,137)/t65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1

InChIKey

XUIIFLGFYGIFIO-MOAKBZGBSA-N

Compound name

(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-44-amino-15,36-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-80-(3-amino-3-oxopropyl)-N-[2-[(2S)-2-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-66-benzyl-56,86-bis(3-carbamimidamidopropyl)-18,69-bis(hydroxymethyl)-4,53,75-trimethyl-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontane-7-carboxamide

Related CIDs

• CID 16131995