
 CHEMBL332820

112115  0  0  0  0  0  0  0  0999 V2000
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    4.3737   10.0833   11.2598 H   0  0  0  0  0
    6.4822    9.7295   12.5305 H   0  0  0  0  0
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    8.7471    9.6721    8.8809 H   0  0  0  0  0
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    4.9548    5.5889    6.4887 H   0  0  0  0  0
    1.5701    5.7150    7.7695 H   0  0  0  0  0
    3.1325    6.3968    8.1117 H   0  0  0  0  0
    8.4732    5.9103   -0.8177 H   0  0  0  0  0
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    9.2819    8.5069    0.8278 H   0  0  0  0  0
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   10.8667   10.0998    1.4209 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL332820

>  <PubChem CID>
44346486

>  <Formula>
C40H57N9O6

>  <Molecular Weight>
759.953000

>  <IUPAC Name>
3-[(2R,5S,8R,11S,14R)-5-(4-aminobutyl)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CCCCN

>  <Isomeric SMILES>
CC(C)C[C@@H]1CN[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CCCCN

>  <InChI Std. ID>
InChI=1S/C40H57N9O6/c1-25(2)20-28-24-45-31(14-8-9-18-41)38(53)47-32(15-16-35(42)50)39(54)49-34(22-27-23-44-30-13-7-6-12-29(27)30)40(55)48-33(21-26-10-4-3-5-11-26)37(52)43-19-17-36(51)46-28/h3-7,10-13,23,25,28,31-34,44-45H,8-9,14-22,24,41H2,1-2H3,(H2,42,50)(H,43,52)(H,46,51)(H,47,53)(H,48,55)(H,49,54)/t28-,31+,32-,33-,34+/m1/s1

>  <InChI Key>
CNHFUCVVNJHVGI-XRSWUUPYSA-N

