
 CHEMBL1956255

 99102  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1956255

>  <PubChem CID>
11686297

>  <Formula>
C36H47N11O5

>  <Molecular Weight>
713.844000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C36H47N11O5/c37-35(38)41-16-6-12-26-32(50)45-27(13-7-17-42-36(39)40)33(51)47-28(20-23-14-15-24-10-4-5-11-25(24)18-23)31(49)43-21-30(48)44-29(34(52)46-26)19-22-8-2-1-3-9-22/h1-5,8-11,14-15,18,26-29H,6-7,12-13,16-17,19-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1

>  <InChI Key>
AJLYIQIZHSFNCU-XFTNXAEASA-N

