
 CHEMBL132507

126127  0  0  0  0  0  0  0  0999 V2000
   11.5800    3.1585   -3.6113 C   0  0  0  0  0
   10.1882    2.7785   -3.1192 C   0  0  0  0  0
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    5.9522    1.5528   -3.9123 N   0  0  0  0  0
    5.4418    0.1843   -4.1221 C   0  0  0  0  0
    3.9106    0.1518   -4.0036 C   0  0  0  0  0
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    9.8953    8.4091    6.7904 H   0  0  0  0  0
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   11.1796   10.5977    6.8431 H   0  0  0  0  0
    8.2858   10.8808    7.8045 H   0  0  0  0  0
    9.6074   11.9025    8.3171 H   0  0  0  0  0
   11.5322   11.7864    9.2003 H   0  0  0  0  0
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   10.8094    7.2747   12.4723 H   0  0  0  0  0
   13.5761    6.4442   11.4265 H   0  0  0  0  0
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   12.8707    5.0733   13.4305 H   0  0  0  0  0
   14.0839    4.0525   11.4711 H   0  0  0  0  0
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   12.9196    7.0099   14.0292 H   0  0  0  0  0
   11.9935    8.0875    5.7592 H   0  0  0  0  0
   12.3383    8.3675    4.1987 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL132507

>  <PubChem CID>
44354085

>  <Formula>
C40H68N10O8

>  <Molecular Weight>
817.046000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-[[amino-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]methylidene]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)NC(=O)C(CCCCN(C)C)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)NC(=O)[C@H](CCCCN(C)C)N)N

>  <InChI Std. ID>
InChI=1S/C40H68N10O8/c1-7-25(4)33(37(55)46-31(39(57)58)22-24(2)3)47-35(53)30(23-26-15-17-27(51)18-16-26)45-36(54)32-14-11-21-50(32)38(56)29(42)13-10-19-44-40(43)48-34(52)28(41)12-8-9-20-49(5)6/h15-18,24-25,28-33,51H,7-14,19-23,41-42H2,1-6H3,(H,45,54)(H,46,55)(H,47,53)(H,57,58)(H3,43,44,48,52)/t25-,28-,29-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
FDBIFJGWCWHUPD-GCNYMACQSA-N

