
 CHEMBL3144209

117123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144209

>  <PubChem CID>
10350454

>  <Formula>
C47H57N7O6

>  <Molecular Weight>
816.016000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CN(C4=CC=CC=C43)C(=O)CCCCCCN)NC(=O)CC5C(=O)N6C7CCC(C6C(=O)N5)CC7

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CN(C4=CC=CC=C43)C(=O)CCCCCCN)NC(=O)C[C@H]5C(=O)N6[C@@H](C7CCC6CC7)C(=O)N5

>  <InChI Std. ID>
InChI=1S/C47H57N7O6/c1-52(29-32-16-8-5-9-17-32)46(59)38(26-31-14-6-4-7-15-31)50-44(57)37(27-34-30-53(40-19-12-11-18-36(34)40)42(56)20-10-2-3-13-25-48)49-41(55)28-39-47(60)54-35-23-21-33(22-24-35)43(54)45(58)51-39/h4-9,11-12,14-19,30,33,35,37-39,43H,2-3,10,13,20-29,48H2,1H3,(H,49,55)(H,50,57)(H,51,58)/t33?,35?,37-,38+,39+,43+/m1/s1

>  <InChI Key>
PRYCKXQCDGEFFJ-CZSMCTLESA-N

