
 D0L3JC

261262  0  0  0  0  0  0  0  0999 V2000
   15.7290    0.0376    8.2179 C   0  0  0  0  0
   15.2321    1.3899    7.7212 C   0  0  0  0  0
   14.9733    2.3943    8.8716 C   0  0  0  0  0
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   17.2543    3.2292    9.6810 N   0  0  0  0  0
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   16.7102    5.9591    9.7987 O   0  0  0  0  0
   17.1181    6.3581    7.6475 N   0  0  0  0  0
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   18.6947    5.3889    5.9301 C   0  0  0  0  0
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   22.4222   11.1641   -9.4924 N   0  0  0  0  0
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   21.2232   14.2671  -11.4086 C   0  0  0  0  0
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   30.1410   17.8329  -13.2002 O   0  0  0  0  0
   14.4881    3.6894    8.3909 N   0  0  0  0  0
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   13.3384    5.5739    8.2494 O   0  0  0  0  0
   12.9727    4.4163   10.3312 C   0  0  0  0  0
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   11.0082    3.3361   11.5377 C   0  0  0  0  0
    9.8389    4.1057   11.5903 C   0  0  0  0  0
    9.0795    4.1535   12.7610 C   0  0  0  0  0
    9.4802    3.4351   13.8866 C   0  0  0  0  0
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   16.1522    1.8549    6.7364 O   0  0  0  0  0
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M  END

>  <Chemical Name>
D0L3JC

>  <PubChem CID>
44588833

>  <Formula>
C79H130N30O22

>  <Molecular Weight>
1852.097000

>  <IUPAC Name>
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-12.4

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C79H130N30O22/c1-41(97-60(115)39-96-75(129)62(44(4)111)109-73(127)54(35-46-20-9-6-10-21-46)100-61(116)38-94-59(114)37-95-66(120)47(82)34-45-18-7-5-8-19-45)63(117)101-51(25-16-32-92-78(87)88)69(123)104-49(23-12-14-30-81)71(125)108-56(40-110)74(128)99-42(2)64(118)102-52(26-17-33-93-79(89)90)70(124)103-48(22-11-13-29-80)68(122)105-50(24-15-31-91-77(85)86)67(121)98-43(3)65(119)107-55(36-58(84)113)72(126)106-53(76(130)131)27-28-57(83)112/h5-10,18-21,41-44,47-56,62,110-111H,11-17,22-40,80-82H2,1-4H3,(H2,83,112)(H2,84,113)(H,94,114)(H,95,120)(H,96,129)(H,97,115)(H,98,121)(H,99,128)(H,100,116)(H,101,117)(H,102,118)(H,103,124)(H,104,123)(H,105,122)(H,106,126)(H,107,119)(H,108,125)(H,109,127)(H,130,131)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t41-,42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1

>  <InChI Key>
YTLZMPJDUFYROB-YRFUXTPFSA-N

