
 CHEMBL294134

 87 88  0  0  0  0  0  0  0  0999 V2000
   10.5881   -1.4678    0.2563 C   0  0  0  0  0
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    3.3549    7.4437   -1.0635 H   0  0  0  0  0
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    5.7927    4.4821    2.0763 H   0  0  0  0  0
    8.1421    3.0459    0.5333 H   0  0  0  0  0
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    9.0273    4.9051    1.7169 H   0  0  0  0  0
   10.5819    6.9383    0.3007 H   0  0  0  0  0
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    5.6039   11.0484   -0.0880 H   0  0  0  0  0
    5.0445   12.2168    1.0801 H   0  0  0  0  0
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   12.7144    9.0545    4.4914 H   0  0  0  0  0
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   13.7012    7.5630    6.6968 H   0  0  0  0  0
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   18.7139    8.8747    7.6545 H   0  0  0  0  0
   14.5090    9.4812    2.2098 H   0  0  0  0  0
   14.7305   10.0776    3.7053 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL294134

>  <PubChem CID>
44302918

>  <Formula>
C31H42N6O8

>  <Molecular Weight>
626.711000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-2.200

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C31H42N6O8/c1-18(2)14-25(31(44)45)37-30(43)24(16-19-6-4-3-5-7-19)35-27(40)17-34-29(42)23(12-13-26(33)39)36-28(41)22(32)15-20-8-10-21(38)11-9-20/h3-11,18,22-25,38H,12-17,32H2,1-2H3,(H2,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)(H,44,45)/t22-,23-,24-,25-/m0/s1

>  <InChI Key>
ADRDWKBFXHXFGK-QORCZRPOSA-N

