
 CHEMBL218806

103106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL218806

>  <PubChem CID>
44418892

>  <Formula>
C37H49N11O6

>  <Molecular Weight>
743.870000

>  <IUPAC Name>
2-[3-[(2S,5R,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-4-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C1=O)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CCCN=C(N)N

>  <Isomeric SMILES>
CN1[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C1=O)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/m0/s1

>  <InChI Key>
ACYXHFQQOQRMGX-RRGQHJHPSA-N

