
 CHEMBL412174

140145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412174

>  <PubChem CID>
44275265

>  <Formula>
C52H67BrN12O8

>  <Molecular Weight>
1068.088000

>  <IUPAC Name>
(3S,6R,9S,15R,23S)-9-benzyl-6'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2(CCC3=C(C2)C=C(C=C3)Br)NC1=O)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C2(CCC3=C(C2)C=C(C=C3)Br)NC1=O)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C52H67BrN12O8/c1-2-3-18-43(66)60-42-28-44(67)57-23-10-9-16-38(45(54)68)61-48(71)41(27-34-30-59-37-15-8-7-14-36(34)37)63-46(69)39(17-11-24-58-51(55)56)62-47(70)40(25-31-12-5-4-6-13-31)64-50(73)52(65-49(42)72)22-21-32-19-20-35(53)26-33(32)29-52/h4-8,12-15,19-20,26,30,38-42,59H,2-3,9-11,16-18,21-25,27-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1

>  <InChI Key>
AFAMBAJIJMXZRP-MVZZTEKNSA-N

