
 CHEMBL602654

117121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL602654

>  <PubChem CID>
46232224

>  <Formula>
C44H55N11O7

>  <Molecular Weight>
849.994000

>  <IUPAC Name>
2-[(6S,9S,15S)-13,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-4-yl]acetamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(=O)NCCN(C(=O)C(NC(=O)C(NC(=O)CN(C(=O)C(NC(=O)C1)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)CC(=O)N

>  <Isomeric SMILES>
C1CC(=O)NCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)C1)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C44H55N11O7/c45-37(56)27-54-22-21-48-38(57)18-9-19-39(58)52-35(23-29-11-3-1-4-12-29)43(62)55(26-30-13-5-2-6-14-30)28-40(59)51-34(17-10-20-49-44(46)47)41(60)53-36(42(54)61)24-31-25-50-33-16-8-7-15-32(31)33/h1-8,11-16,25,34-36,50H,9-10,17-24,26-28H2,(H2,45,56)(H,48,57)(H,51,59)(H,52,58)(H,53,60)(H4,46,47,49)/t34-,35-,36-/m0/s1

>  <InChI Key>
BRQLNASGHKQEIB-KVBYWJEESA-N

