
 CID 49864554

476482  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 49864554

>  <PubChem CID>
49864554

>  <Formula>
C155H227N43O50S

>  <Molecular Weight>
3524.832000

>  <IUPAC Name>
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-16.3

>  <Hydrogen Bond Donors>
55

>  <Hydrogen Bond Acceptors>
56

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(CC7=CN=CN7)C(=O)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N[C@@H](CC7=CN=CN7)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C155H227N43O50S/c1-73(2)54-98(136(230)180-97(49-53-249-11)135(229)188-105(62-116(160)210)146(240)197-123(77(8)202)126(161)220)183-140(234)104(60-84-66-169-89-29-19-18-28-88(84)89)187-134(228)95(43-47-115(159)209)181-150(244)122(75(5)6)196-144(238)102(56-80-24-14-12-15-25-80)186-142(236)107(64-120(216)217)189-133(227)94(42-46-114(158)208)174-127(221)76(7)172-129(223)91(31-22-51-167-154(162)163)175-130(224)92(32-23-52-168-155(164)165)176-132(226)96(44-48-118(212)213)179-141(235)106(63-119(214)215)190-137(231)99(55-74(3)4)182-138(232)100(58-82-33-37-86(205)38-34-82)184-131(225)90(30-20-21-50-156)177-148(242)111(70-200)193-139(233)101(59-83-35-39-87(206)40-36-83)185-143(237)108(65-121(218)219)191-149(243)112(71-201)194-152(246)125(79(10)204)198-145(239)103(57-81-26-16-13-17-27-81)192-151(245)124(78(9)203)195-117(211)68-170-128(222)93(41-45-113(157)207)178-147(241)110(69-199)173-109(153(247)248)61-85-67-166-72-171-85/h12-19,24-29,33-40,66-67,72-79,90-112,122-125,169,173,199-206H,20-23,30-32,41-65,68-71,156H2,1-11H3,(H2,157,207)(H2,158,208)(H2,159,209)(H2,160,210)(H2,161,220)(H,166,171)(H,170,222)(H,172,223)(H,174,221)(H,175,224)(H,176,226)(H,177,242)(H,178,241)(H,179,235)(H,180,230)(H,181,244)(H,182,232)(H,183,234)(H,184,225)(H,185,237)(H,186,236)(H,187,228)(H,188,229)(H,189,227)(H,190,231)(H,191,243)(H,192,245)(H,193,233)(H,194,246)(H,195,211)(H,196,238)(H,197,240)(H,198,239)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,247,248)(H4,162,163,167)(H4,164,165,168)/t76-,77+,78+,79+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,122-,123-,124-,125-/m0/s1

>  <InChI Key>
BMUUMUOUEGZDDJ-HMYWJLJYSA-N

