Ac-ggerdrdrsi rlvngslali wddlrslc-nh2

Structural Information

Molecular Formula

C₁₃₆H₂₂₈N₄₆O₄₃S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C

InChI

InChI=1S/C136H228N46O43S/c1-19-67(15)105(182-128(222)93(59-185)178-114(208)77(33-26-40-152-135(145)146)164-121(215)88(50-101(195)196)172-111(205)75(31-24-38-150-133(141)142)163-120(214)87(49-100(193)194)171-110(204)74(30-23-37-149-132(139)140)161-115(209)79(35-36-99(191)192)159-97(189)55-156-96(188)54-154-70(18)186)130(224)165-78(34-27-41-153-136(147)148)112(206)167-84(46-65(11)12)124(218)180-104(66(13)14)129(223)176-86(48-95(137)187)109(203)157-56-98(190)160-91(57-183)126(220)169-80(42-61(3)4)116(210)158-69(17)108(202)166-83(45-64(9)10)125(219)181-106(68(16)20-2)131(225)175-85(47-71-53-155-73-29-22-21-28-72(71)73)119(213)173-90(52-103(199)200)123(217)174-89(51-102(197)198)122(216)168-81(43-62(5)6)117(211)162-76(32-25-39-151-134(143)144)113(207)177-92(58-184)127(221)170-82(44-63(7)8)118(212)179-94(60-226)107(138)201/h21-22,28-29,53,61-69,74-94,104-106,155,183-185,226H,19-20,23-27,30-52,54-60H2,1-18H3,(H2,137,187)(H2,138,201)(H,154,186)(H,156,188)(H,157,203)(H,158,210)(H,159,189)(H,160,190)(H,161,209)(H,162,211)(H,163,214)(H,164,215)(H,165,224)(H,166,202)(H,167,206)(H,168,216)(H,169,220)(H,170,221)(H,171,204)(H,172,205)(H,173,213)(H,174,217)(H,175,225)(H,176,223)(H,177,207)(H,178,208)(H,179,212)(H,180,218)(H,181,219)(H,182,222)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)/t67-,68-,69-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,104-,105-,106-/m0/s1

InChIKey

OBSRRZDFFKKHGR-IGGXWNBSSA-N

Compound name

(4S)-4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16204880