5(kgr)-tasp

Structural Information

Molecular Formula

C₁₁₇H₂₂₂N₅₀O₂₈S

SMILES

C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C117H222N50O28S/c118-45-11-1-27-69(124)95(177)148-61-87(168)155-74(37-21-55-143-113(129)130)100(182)139-51-17-7-33-78(104(186)153-66-92(173)160-85(68-196)112(194)195)162-110(192)84(43-44-94(175)176)165-109(191)83(36-10-20-54-142-103(185)77(40-24-58-146-116(135)136)158-90(171)64-151-98(180)72(127)30-4-14-48-121)166-111(193)86-42-26-60-167(86)93(174)67-154-105(187)79(34-8-18-52-140-101(183)75(38-22-56-144-114(131)132)156-88(169)62-149-96(178)70(125)28-2-12-46-119)161-107(189)81(32-6-16-50-123)164-108(190)82(163-106(188)80(41-25-59-147-117(137)138)159-91(172)65-152-99(181)73(128)31-5-15-49-122)35-9-19-53-141-102(184)76(39-23-57-145-115(133)134)157-89(170)63-150-97(179)71(126)29-3-13-47-120/h69-86,196H,1-68,118-128H2,(H,139,182)(H,140,183)(H,141,184)(H,142,185)(H,148,177)(H,149,178)(H,150,179)(H,151,180)(H,152,181)(H,153,186)(H,154,187)(H,155,168)(H,156,169)(H,157,170)(H,158,171)(H,159,172)(H,160,173)(H,161,189)(H,162,192)(H,163,188)(H,164,190)(H,165,191)(H,166,193)(H,175,176)(H,194,195)(H4,129,130,143)(H4,131,132,144)(H4,133,134,145)(H4,135,136,146)(H4,137,138,147)/t69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

InChIKey

VISRJSQCLXOOOE-MNKMWMFSSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-6-[[(2R)-5-carbamimidamido-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]pentanoyl]amino]-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130737