N²-({(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-19-(3-Amino-3-oxopropyl)-49-benzyl-28-[(2S)-2-butanyl]-52-({N-[(2S)-2-{2-[(2S)-5-carbamimidamido-1-{[(4S,7S)-1-carbamimidamido-7-{2-[(2S)-1-hydr oxy-3-oxo-2-propanyl]hydrazino}-9-methyl-5,6-dioxo-4-decanyl]amino}-1-oxo-2-pentanyl]hydrazino}-3-hydroxypropanoyl]-L-seryl}amino)-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymeth yl)-10-isobutyl-22-methyl-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}carbonyl)-L-asparaginyl-N-{(2S,5S)-8-carbamimidamido-5-[(N-hydroxy-L-tyrosyl)amino]-3,4-dioxo-1-phenyl-2-octanyl}-L-serinamide

More details:

• Systematic name

  N~2~-({(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-19-(3-Amino-3-oxopropyl)-49-benzyl-28-[(2S)-2-butanyl]-52-({N-[(2S)-2-{2-[(2S)-5-carbamimidamido-1-{[(4S,7S)-1-carbamimidamido-7-{2-[(2S)-1-hydr oxy-3-oxo-2-propanyl]hydrazino}-9-methyl-5,6-dioxo-4-decanyl]amino}-1-oxo-2-pentanyl]hydrazino}-3-hydroxypropanoyl]-L-seryl}amino)-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymeth yl)-10-isobutyl-22-methyl-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}carbonyl)-L-asparaginyl-N-{(2S,5S)-8-carbamimidamido-5-[(N-hydroxy-L-tyrosyl)amino]-3,4-dioxo-1-phenyl-2-octanyl}-L-serinamide

• 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)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1C=CC(O)=CC=1)NO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NN[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)C(=O)[C@H](CC(C)C)NN[C@@H](CO)C=O

• Std. InChi

  InChI=1S/C127H203N45O39S3/c1-9-65(6)100-122(210)149-52-95(183)150-66(7)105(193)156-76(34-35-92(128)180)110(198)163-86(57-175)108(196)148-53-97(185)152-81(44-64(4)5)106(194)147-54-98(186)153-90(120(208)161-83(48-93(129)181)114(202)164-87(58-176)117(205)159-79(45-67-21-12-10-13-22-67)103(191)101(189)72(25-16-37-140-123(130)131)155-116(204)85(172-211)47-69-30-32-71(179)33-31-69)61-213-214-62-91(166-118(206)88(59-177)165-119(207)89(60-178)171-169-78(29-20-41-144-127(138)139)113(201)154-73(26-17-38-141-124(132)133)102(190)104(192)80(43-63(2)3)170-168-70(55-173)56-174)121(209)160-82(46-68-23-14-11-15-24-68)107(195)146-50-94(182)145-51-96(184)151-74(27-18-39-142-125(134)135)109(197)158-77(36-42-212-8)111(199)162-84(49-99(187)188)115(203)157-75(112(200)167-100)28-19-40-143-126(136)137/h10-15,21-24,30-33,55,63-66,70,72-91,100,168-172,174-179,211H,9,16-20,25-29,34-54,56-62H2,1-8H3,(H2,128,180)(H2,129,181)(H,145,182)(H,146,195)(H,147,194)(H,148,196)(H,149,210)(H,150,183)(H,151,184)(H,152,185)(H,153,186)(H,154,201)(H,155,204)(H,156,193)(H,157,203)(H,158,197)(H,159,205)(H,160,209)(H,161,208)(H,162,199)(H,163,198)(H,164,202)(H,165,207)(H,166,206)(H,167,200)(H,187,188)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t65-,66-,70+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-/m0/s1

• Std. InChIKey

  BDCJREQSCHSYBR-GFNDBZCESA-N

• Cite this record

  CSID:114552619, http://www.chemspider.com/Chemical-Structure.114552619.html (accessed 10:51, Jun 1, 2024)