
 CHEMBL225297

103108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL225297

>  <PubChem CID>
11239751

>  <Formula>
C39H47N9O7S

>  <Molecular Weight>
785.921000

>  <IUPAC Name>
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-sulfamoylpiperazin-1-yl)acetamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN(CCN1CC(=O)NC2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)S(=O)(=O)N

>  <Isomeric SMILES>
C1CN(CCN1CC(=O)N[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)S(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C39H47N9O7S/c40-56(54,55)48-17-15-47(16-18-48)25-36(50)45-34-22-35(49)44-33(21-28-23-41-31-14-8-7-13-30(28)31)39(53)46-32(20-27-11-5-2-6-12-27)38(52)43-29(24-42-37(34)51)19-26-9-3-1-4-10-26/h1-14,23,29,32-34,41H,15-22,24-25H2,(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,53)(H2,40,54,55)/t29-,32+,33+,34-/m1/s1

>  <InChI Key>
BZFUZGJXYGIQSB-ODRDEDCPSA-N

