
 CHEMBL401097

 91 97  0  0  0  0  0  0  0  0999 V2000
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    8.3314   -9.9481   -1.4230 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL401097

>  <PubChem CID>
44444931

>  <Formula>
C40H40N4O7

>  <Molecular Weight>
688.781000

>  <IUPAC Name>
5-[[(2S)-2-[[3-(1-adamantylmethylcarbamoyl)-8-aminonaphthalene-2-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C(=C4)C=CC=C5N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C(=C4)C=CC=C5N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C40H40N4O7/c41-33-8-4-7-26-16-31(35(45)42-21-40-18-23-9-24(19-40)11-25(10-23)20-40)32(17-30(26)33)36(46)44-34(12-22-5-2-1-3-6-22)37(47)43-29-14-27(38(48)49)13-28(15-29)39(50)51/h1-8,13-17,23-25,34H,9-12,18-21,41H2,(H,42,45)(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t23?,24?,25?,34-,40?/m0/s1

>  <InChI Key>
DFWWCOBXEMWKLW-ODWHQZAISA-N

