
 CHEMBL2163476

116121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2163476

>  <PubChem CID>
59446135

>  <Formula>
C44H53N13O6

>  <Molecular Weight>
859.993000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]carbamoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)NNC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)NNC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N

>  <InChI Std. ID>
InChI=1S/C44H53N13O6/c45-17-9-8-16-35(39(47)58)52-41(60)36(18-26-10-2-1-3-11-26)54-42(61)37(19-27-22-49-33-14-6-4-12-30(27)33)55-44(63)57-56-43(62)38(20-28-23-50-34-15-7-5-13-31(28)34)53-40(59)32(46)21-29-24-48-25-51-29/h1-7,10-15,22-25,32,35-38,49-50H,8-9,16-21,45-46H2,(H2,47,58)(H,48,51)(H,52,60)(H,53,59)(H,54,61)(H,56,62)(H2,55,57,63)/t32-,35-,36+,37-,38+/m0/s1

>  <InChI Key>
BCSZFYFJCSDJSC-BBMDXEPMSA-N

