
 CHEMBL381739

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

>  <Chemical Name>
CHEMBL381739

>  <PubChem CID>
44408408

>  <Formula>
C42H57N11O7

>  <Molecular Weight>
827.988000

>  <IUPAC Name>
(3S,8S,11S,14S,17R,20R)-17-benzyl-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)N1)C(=O)N)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N1)C(=O)N)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C42H57N11O7/c1-2-3-14-31-41(60)53-21-10-17-34(53)40(59)52-32(22-25-11-5-4-6-12-25)38(57)50-30(16-9-20-46-42(44)45)37(56)51-33(23-26-24-47-28-15-8-7-13-27(26)28)39(58)49-29(36(43)55)18-19-35(54)48-31/h4-8,11-13,15,24,29-34,47H,2-3,9-10,14,16-23H2,1H3,(H2,43,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)(H,52,59)(H4,44,45,46)/t29-,30-,31-,32+,33-,34+/m0/s1

>  <InChI Key>
AKNCBPIMUGVGES-IPLXUGDNSA-N

