4(rpk)-tasp

Structural Information

Molecular Formula

C₁₁₅H₂₁₁N₄₃O₂₅S

SMILES

C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)N)N)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C115H211N43O25S/c116-48-10-1-33-74(149-103(174)85-42-24-62-155(85)107(178)70(122)29-19-57-138-112(126)127)93(164)134-53-15-6-28-69(121)92(163)145-80(37-5-14-52-120)99(170)146-79(39-8-17-55-136-95(166)76(35-3-12-50-118)151-105(176)87-44-26-64-157(87)109(180)72(124)31-21-59-140-114(130)131)98(169)143-67-90(160)154-61-23-41-84(154)102(173)153-81(40-9-18-56-137-96(167)77(36-4-13-51-119)152-106(177)88-45-27-65-158(88)110(181)73(125)32-22-60-141-115(132)133)100(171)148-82(46-47-91(161)162)101(172)147-78(97(168)142-66-89(159)144-83(68-184)111(182)183)38-7-16-54-135-94(165)75(34-2-11-49-117)150-104(175)86-43-25-63-156(86)108(179)71(123)30-20-58-139-113(128)129/h69-88,184H,1-68,116-125H2,(H,134,164)(H,135,165)(H,136,166)(H,137,167)(H,142,168)(H,143,169)(H,144,159)(H,145,163)(H,146,170)(H,147,172)(H,148,171)(H,149,174)(H,150,175)(H,151,176)(H,152,177)(H,153,173)(H,161,162)(H,182,183)(H4,126,127,138)(H4,128,129,139)(H4,130,131,140)(H4,132,133,141)/t69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+/m1/s1

InChIKey

ZHVAZOBDXGKNMS-KPQNLVHDSA-N

Compound name

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

Related CIDs

• CID 16130732