
 CID 70694195

427432  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 70694195

>  <PubChem CID>
70694195

>  <Formula>
C136H213N43O35

>  <Molecular Weight>
3010.466000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-7.3

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
41

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N

>  <InChI Std. ID>
InChI=1S/C136H213N43O35/c1-15-71(9)106(127(209)166-86(39-27-51-150-134(142)143)115(197)159-74(12)110(192)175-105(70(7)8)126(208)177-107(72(10)16-2)128(210)170-93(57-78-33-21-18-22-34-78)122(204)178-108(76(14)183)129(211)173-96(66-181)114(196)155-61-99(185)154-62-100(186)162-97(67-182)123(205)163-87(40-28-52-151-135(144)145)118(200)171-94(131(213)214)59-80-60-153-84-37-24-23-35-82(80)84)176-121(203)92(56-77-31-19-17-20-32-77)168-119(201)89(47-48-103(189)190)164-116(198)85(38-26-50-149-133(140)141)161-101(187)63-157-113(195)95(65-180)172-120(202)90(55-68(3)4)167-117(199)88(41-29-53-152-136(146)147)165-125(207)104(69(5)6)174-102(188)64-156-112(194)91(58-79-43-45-81(184)46-44-79)169-124(206)98-42-30-54-179(98)130(212)75(13)160-109(191)73(11)158-111(193)83(137)36-25-49-148-132(138)139/h17-24,31-35,37,43-46,60,68-76,83,85-98,104-108,153,180-184H,15-16,25-30,36,38-42,47-59,61-67,137H2,1-14H3,(H,154,185)(H,155,196)(H,156,194)(H,157,195)(H,158,193)(H,159,197)(H,160,191)(H,161,187)(H,162,186)(H,163,205)(H,164,198)(H,165,207)(H,166,209)(H,167,199)(H,168,201)(H,169,206)(H,170,210)(H,171,200)(H,172,202)(H,173,211)(H,174,188)(H,175,192)(H,176,203)(H,177,208)(H,178,204)(H,189,190)(H,213,214)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)/t71-,72-,73-,74-,75-,76+,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,104-,105-,106-,107-,108-/m0/s1

>  <InChI Key>
XOVXGEANVVAAJE-LAGNKGSJSA-N

