
 CHEMBL508501

147153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL508501

>  <PubChem CID>
44158255

>  <Formula>
C54H69N15O9

>  <Molecular Weight>
1072.242000

>  <IUPAC Name>
(3R,6S,9S,17S,20S,23S,25R)-9-[[(2S)-2-acetamidohexanoyl]amino]-25-(diaminomethylideneamino)-6-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C2CC(CN2C(=O)C(NC(=O)C(NC1=O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)N=C(N)N)CC6=CNC7=CC=CC=C76)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]2C[C@H](CN2C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)N=C(N)N)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C54H69N15O9/c1-3-4-14-40(62-30(2)70)48(73)66-43-25-46(71)59-19-10-9-16-39(47(55)72)64-49(74)41(22-34-26-60-38-15-8-7-13-37(34)38)67-52(77)45-24-36(63-54(56)57)28-69(45)53(78)44(21-31-17-18-32-11-5-6-12-33(32)20-31)68-50(75)42(65-51(43)76)23-35-27-58-29-61-35/h5-8,11-13,15,17-18,20,26-27,29,36,39-45,60H,3-4,9-10,14,16,19,21-25,28H2,1-2H3,(H2,55,72)(H,58,61)(H,59,71)(H,62,70)(H,64,74)(H,65,76)(H,66,73)(H,67,77)(H,68,75)(H4,56,57,63)/t36-,39+,40+,41+,42+,43+,44-,45+/m1/s1

>  <InChI Key>
AODONYDDQNDROG-KJOXKCFISA-N

