(3S,6S,9S,12S,15S)-1-{(4R,10S,16S,19S,22S,28S,31S,34S,37R,40S,49S,52R)-52-{[(2S,5S,8S,11S,14S,17S)-17-Amino-8,11-bis(3-carbamimidamidopropyl)-18-hydroxy-2,5-bis(hydroxymethyl)-14-isobutyl-4,7,10,13,16 -pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oyl]amino}-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-2-butanyl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-10-isobutyl-22-meth yl-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}-3-(2-amino-2-oxo ethyl)-9-benzyl-12-(3-carbamimidamidopropyl)-15-(4-hydroxybenzyl)-6-(hydroxymethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid (non-preferred name)

More details:

• Systematic name

  (3S,6S,9S,12S,15S)-1-{(4R,10S,16S,19S,22S,28S,31S,34S,37R,40S,49S,52R)-52-{[(2S,5S,8S,11S,14S,17S)-17-Amino-8,11-bis(3-carbamimidamidopropyl)-18-hydroxy-2,5-bis(hydroxymethyl)-14-isobutyl-4,7,10,13,16 -pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oyl]amino}-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-2-butanyl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-10-isobutyl-22-meth yl-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}-3-(2-amino-2-oxo ethyl)-9-benzyl-12-(3-carbamimidamidopropyl)-15-(4-hydroxybenzyl)-6-(hydroxymethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid (non-preferred name)

• SMILES

  CSCC[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2C=CC=CC=2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1C=CC(O)=CC=1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO

• Std. InChi

  InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/m0/s1

• Std. InChIKey

  NSQLIUXCMFBZME-UFUOXKFESA-N

• Cite this record

  CSID:114393495, http://www.chemspider.com/Chemical-Structure.114393495.html (accessed 17:03, Apr 29, 2024)