(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S)-23,26,41-Tris(4-aminobutyl)-77-{[(2S)-2-{[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino}-3-hyd roxypropanoyl]amino}-2,14,59-tris(2-amino-2-oxoethyl)-38-(3-amino-3-oxopropyl)-68-benzyl-8-[(2S)-2-butanyl]-50-(3-carbamimidamidopropyl)-62-(carboxymethyl)-20,56-bis(4-hydroxybenzyl)-65-[(1R)-1-hydrox yethyl]-11-(hydroxymethyl)-53-[(1R)-1-hydrox

More details:

• Systematic name

  (2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S)-23,26,41-Tris(4-aminobutyl)-77-{[(2S)-2-{[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino}-3-hyd roxypropanoyl]amino}-2,14,59-tris(2-amino-2-oxoethyl)-38-(3-amino-3-oxopropyl)-68-benzyl-8-[(2S)-2-butanyl]-50-(3-carbamimidamidopropyl)-62-(carboxymethyl)-20,56-bis(4-hydroxybenzyl)-65-[(1R)-1-hydrox yethyl]-11-(hydroxymethyl)-53-[(1R)-1-hydroxypropyl]-5,17,47-triisobutyl-29,71-diisopropyl-32,44,74-trimethyl-35-[2-(methylsulfanyl)ethyl]-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64, 67,70,73,76-pentacosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75-pentacosaazanonaheptacontane-1,79-dioic acid

• SMILES

  CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](CC)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)N

• Std. InChi

  InChI=1S/C145H232N40O43S/c1-19-74(13)114(141(224)175-94(55-71(7)8)130(213)178-102(144(227)228)62-109(153)195)183-138(221)104(67-187)180-133(216)99(61-108(152)194)172-129(212)93(54-70(5)6)169-131(214)95(57-80-37-41-83(189)42-38-80)170-124(207)87(34-25-28-49-147)163-123(206)88(35-26-29-50-148)166-139(222)112(72(9)10)181-118(201)76(15)159-121(204)91(47-52-229-18)165-126(209)90(45-46-106(150)192)164-122(205)86(33-24-27-48-146)162-117(200)75(14)160-127(210)92(53-69(3)4)168-125(208)89(36-30-51-157-145(154)155)167-143(226)116(105(191)20-2)185-136(219)96(58-81-39-43-84(190)44-40-81)171-132(215)98(60-107(151)193)173-134(217)101(64-111(198)199)177-142(225)115(78(17)188)184-135(218)97(56-79-31-22-21-23-32-79)176-140(223)113(73(11)12)182-119(202)77(16)161-128(211)100(63-110(196)197)174-137(220)103(66-186)179-120(203)85(149)59-82-65-156-68-158-82/h21-23,31-32,37-44,65,68-78,85-105,112-116,186-191H,19-20,24-30,33-36,45-64,66-67,146-149H2,1-18H3,(H2,150,192)(H2,151,193)(H2,152,194)(H2,153,195)(H,156,158)(H,159,204)(H,160,210)(H,161,211)(H,162,200)(H,163,206)(H,164,205)(H,165,209)(H,166,222)(H,167,226)(H,168,208)(H,169,214)(H,170,207)(H,171,215)(H,172,212)(H,173,217)(H,174,220)(H,175,224)(H,176,223)(H,177,225)(H,178,213)(H,179,203)(H,180,216)(H,181,201)(H,182,202)(H,183,221)(H,184,218)(H,185,219)(H,196,197)(H,198,199)(H,227,228)(H4,154,155,157)/t74-,75-,76-,77-,78+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,112-,113-,114-,115-,116-/m0/s1

• Std. InChIKey

  OIDGWOIMPADMGM-GXSWRUKYSA-N

• Cite this record

  CSID:28528368, http://www.chemspider.com/Chemical-Structure.28528368.html (accessed 16:17, Apr 19, 2024)