N-{[(1S,7S,8S,11R,14R,17R,20S)-7-{[N²-({(3R,9S,12S,15S,21S,22S)-12-[(2S)-2-Butanyl]-21-[(N-{[(6R,9S,10S,15aS)-10-({[(3R,6S,12S,15S)-6,12-di[(2S)-2-butanyl]-15-{[(2E)-2-(L-isoleucylamino)-2-butenoyl] amino}-9-methylene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl]carbonyl}amino)-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl]carbonyl }-5-hydrazino-L-norvalyl)amino]-15,22-dimeth

More details:

• Systematic name

  N-{[(1S,7S,8S,11R,14R,17R,20S)-7-{[N~2~-({(3R,9S,12S,15S,21S,22S)-12-[(2S)-2-Butanyl]-21-[(N-{[(6R,9S,10S,15aS)-10-({[(3R,6S,12S,15S)-6,12-di[(2S)-2-butanyl]-15-{[(2E)-2-(L-isoleucylamino)-2-butenoyl] amino}-9-methylene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl]carbonyl}amino)-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl]carbonyl }-5-hydrazino-L-norvalyl)amino]-15,22-dimethyl-9-[2-(methylsulfanyl)ethyl]-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl}carbonyl)-L-asparaginyl-L-methionyl-L-lysyl]amino}-14 -(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docos-17-yl]carbonyl}-L-seryl-L-isoleucyl-L-histidyl-N-(3-{[(1S)-5-amino-1-carb oxypentyl]amino}-3-oxo-1-propen-2-yl)-L-valinamide

• SMILES

  CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CS[C@H]([C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)C)NC(=O)[C@H](CCCNN)NC(=O)[C@@H]2CS[C@H]([C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N2)NC(=O)[C@@H]4CSC[C@H](C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N4)[C@@H](C)CC)[C@@H](C)CC)NC(=O)/C(=C\C)/NC(=O)[C@H]([C@@H](C)CC)N)C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]5[C@@H](SC[C@H]6C(=O)N[C@@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N6)NC(=O)C(=C)NC5=O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc8cnc[nH]8)C)CCSC

• Std. InChi

  InChI=1S/C142H227N43O37S7/c1-24-66(9)102(146)132(211)162-81(29-6)117(196)172-91-57-225-58-92(174-138(217)106(69(12)27-4)178-114(193)73(16)158-135(214)104(67(10)25-2)180-129(91)208)130(209)184-111-78(21)229-60-93(160-101(190)55-151-131(210)97-39-35-45-185(97)141(111)220)125(204)164-83(38-34-44-155-147)120(199)182-108-75(18)226-59-94(161-100(189)54-150-116(195)84(40-46-223-22)166-136(215)105(68(11)26-3)177-113(192)71(14)156-99(188)53-152-133(108)212)126(205)169-89(50-98(145)187)122(201)165-85(41-47-224-23)118(197)163-82(36-30-32-42-143)119(198)183-109-76(19)228-62-96-127(206)168-87(48-79-51-148-63-153-79)121(200)173-95(61-227-77(20)110(140(219)175-96)181-115(194)74(17)159-139(109)218)128(207)171-90(56-186)124(203)179-107(70(13)28-5)137(216)170-88(49-80-52-149-64-154-80)123(202)176-103(65(7)8)134(213)157-72(15)112(191)167-86(142(221)222)37-31-33-43-144/h29,51-52,63-71,75-78,82-97,102-111,155,186H,15-17,24-28,30-50,53-62,143-144,146-147H2,1-14,18-23H3,(H2,145,187)(H,148,153)(H,149,154)(H,150,195)(H,151,210)(H,152,212)(H,156,188)(H,157,213)(H,158,214)(H,159,218)(H,160,190)(H,161,189)(H,162,211)(H,163,197)(H,164,204)(H,165,201)(H,166,215)(H,167,191)(H,168,206)(H,169,205)(H,170,216)(H,171,207)(H,172,196)(H,173,200)(H,174,217)(H,175,219)(H,176,202)(H,177,192)(H,178,193)(H,179,203)(H,180,208)(H,181,194)(H,182,199)(H,183,198)(H,184,209)(H,221,222)/b81-29+/t66-,67-,68-,69-,70-,71-,75-,76-,77-,78-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+/m0/s1

• Std. InChIKey

  HZQRATOABKBXJZ-STTLGUQMSA-N

• Cite this record

  CSID:23341078, http://www.chemspider.com/Chemical-Structure.23341078.html (accessed 15:59, Apr 25, 2024)