
 CID 70687964

443448  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 70687964

>  <PubChem CID>
70687964

>  <Formula>
C140H222N46O35

>  <Molecular Weight>
3109.603000

>  <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-[[(2S)-5-carbamimidamido-1-[[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]-1-oxopentan-2-yl]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>
-7.7

>  <Hydrogen Bond Donors>
52

>  <Hydrogen Bond Acceptors>
42

>  <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)NC(CCCNC(=N)N)C(=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)N[C@@H](CCCNC(=N)N)C(=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/C140H222N46O35/c1-15-73(9)108(130(216)173-89(41-28-54-157-138(148)149)117(203)165-76(12)112(198)182-107(72(7)8)129(215)184-109(74(10)16-2)131(217)177-96(60-80-34-21-18-22-35-80)124(210)185-110(78(14)190)132(218)180-100(69-189)126(212)169-87(39-26-52-155-136(144)145)114(200)161-65-103(193)168-99(68-188)125(211)170-90(42-29-55-158-139(150)151)120(206)178-97(134(220)221)62-82-63-160-86-38-24-23-36-84(82)86)183-123(209)95(59-79-32-19-17-20-33-79)175-121(207)92(49-50-105(195)196)171-118(204)88(40-27-53-156-137(146)147)167-102(192)64-163-116(202)98(67-187)179-122(208)93(58-70(3)4)174-119(205)91(43-30-56-159-140(152)153)172-128(214)106(71(5)6)181-104(194)66-162-115(201)94(61-81-45-47-83(191)48-46-81)176-127(213)101-44-31-57-186(101)133(219)77(13)166-111(197)75(11)164-113(199)85(141)37-25-51-154-135(142)143/h17-24,32-36,38,45-48,63,70-78,85,87-101,106-110,160,187-191H,15-16,25-31,37,39-44,49-62,64-69,141H2,1-14H3,(H,161,200)(H,162,201)(H,163,202)(H,164,199)(H,165,203)(H,166,197)(H,167,192)(H,168,193)(H,169,212)(H,170,211)(H,171,204)(H,172,214)(H,173,216)(H,174,205)(H,175,207)(H,176,213)(H,177,217)(H,178,206)(H,179,208)(H,180,218)(H,181,194)(H,182,198)(H,183,209)(H,184,215)(H,185,210)(H,195,196)(H,220,221)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)(H4,152,153,159)/t73-,74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,106-,107-,108-,109-,110-/m0/s1

>  <InChI Key>
YBEPHEJUYGVTTC-OYBDWANESA-N

