Schembl30574250

Structural Information

Molecular Formula

C₁₆₁H₂₄₄N₃₈O₄₈S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CNC(=O)[C@@H]6CCCN6C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CN

InChI

InChI=1S/C161H244N38O48S/c1-24-86(20)131(157(243)187-109(63-94-68-165-76-171-94)146(232)192-116(75-248)151(237)191-114(73-200)149(235)183-101(54-78(4)5)140(226)172-87(21)133(219)178-106(59-91-36-42-95(203)43-37-91)136(222)168-70-121(208)177-111(65-126(215)216)141(227)173-88(22)134(220)190-115(74-201)150(236)197-132(89(23)202)158(244)185-105(58-82(12)13)148(234)194-130(85(18)19)156(242)195-129(84(16)17)155(241)189-113(160(246)247)62-90-31-26-25-27-32-90)196-153(239)118-35-30-52-199(118)159(245)112(66-127(217)218)188-144(230)107(60-92-38-44-96(204)45-39-92)176-122(209)71-169-152(238)117-34-29-51-198(117)123(210)72-170-137(223)110(64-125(213)214)184-143(229)103(56-80(8)9)181-142(228)102(55-79(6)7)182-145(231)108(61-93-40-46-97(205)47-41-93)186-154(240)128(83(14)15)193-147(233)104(57-81(10)11)180-138(224)98(33-28-50-166-161(163)164)175-120(207)69-167-135(221)100(53-77(2)3)179-139(225)99(48-49-124(211)212)174-119(206)67-162/h25-27,31-32,36-47,68,76-89,98-118,128-132,200-205,248H,24,28-30,33-35,48-67,69-75,162H2,1-23H3,(H,165,171)(H,167,221)(H,168,222)(H,169,238)(H,170,223)(H,172,226)(H,173,227)(H,174,206)(H,175,207)(H,176,209)(H,177,208)(H,178,219)(H,179,225)(H,180,224)(H,181,228)(H,182,231)(H,183,235)(H,184,229)(H,185,244)(H,186,240)(H,187,243)(H,188,230)(H,189,241)(H,190,220)(H,191,237)(H,192,232)(H,193,233)(H,194,234)(H,195,242)(H,196,239)(H,197,236)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,246,247)(H4,163,164,166)/t86-,87-,88-,89+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-/m0/s1

InChIKey

LWUCHCDANVXDLA-VSPDFLEJSA-N

Compound name

(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[2-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71597589