
 CHEMBL224277

152156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL224277

>  <PubChem CID>
44421514

>  <Formula>
C53H73N15O11

>  <Molecular Weight>
1096.261000

>  <IUPAC Name>
2-[(3S,6S,9R,12S,16S,24S)-16-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-24-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclotetracos-15-yl]acetic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C53H73N15O11/c1-3-4-16-38(62-30(2)69)48(75)65-40-26-44(70)58-20-11-10-18-37(46(54)73)63-51(78)42(23-32-27-60-36-17-9-8-15-34(32)36)68-49(76)39(19-12-21-59-53(55)56)64-50(77)41(22-31-13-6-5-7-14-31)67-52(79)43(24-33-28-57-29-61-33)66-47(74)35(40)25-45(71)72/h5-9,13-15,17,27-29,35,37-43,60H,3-4,10-12,16,18-26H2,1-2H3,(H2,54,73)(H,57,61)(H,58,70)(H,62,69)(H,63,78)(H,64,77)(H,65,75)(H,66,74)(H,67,79)(H,68,76)(H,71,72)(H4,55,56,59)/t35?,37-,38-,39-,40-,41+,42-,43-/m0/s1

>  <InChI Key>
BOKVGYPHNIKRLQ-DEHKQVQUSA-N

