
 CHEMBL234456

150154  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL234456

>  <PubChem CID>
44431510

>  <Formula>
C54H73N13O10

>  <Molecular Weight>
1064.259000

>  <IUPAC Name>
(3S)-3-[[(2R)-2-acetamidohexanoyl]amino]-4-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)O)C(=O)NC1CC2=CC=CC=C2CN(C1=O)C(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1CC2=CC=CC=C2CN(C1=O)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C54H73N13O10/c1-3-4-20-40(61-32(2)68)48(72)65-43(29-46(69)70)51(75)66-44-27-34-17-8-9-18-35(34)31-67(53(44)77)45(26-33-15-6-5-7-16-33)52(76)63-41(23-14-25-59-54(57)58)49(73)64-42(28-36-30-60-38-21-11-10-19-37(36)38)50(74)62-39(47(56)71)22-12-13-24-55/h5-11,15-19,21,30,39-45,60H,3-4,12-14,20,22-29,31,55H2,1-2H3,(H2,56,71)(H,61,68)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H,66,75)(H,69,70)(H4,57,58,59)/t39-,40+,41-,42-,43-,44?,45-/m0/s1

>  <InChI Key>
BXHDPGPLCWBTJR-OLTOIJSYSA-N

