
 CHEMBL2170395

114116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170395

>  <PubChem CID>
71456974

>  <Formula>
C40H54N12O8

>  <Molecular Weight>
830.948000

>  <IUPAC Name>
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-benzylhydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NN(CC3=CC=CC=C3)CC(=O)N)NC(=O)CNC(=O)CN

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NN(CC3=CC=CC=C3)CC(=O)N)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C40H54N12O8/c41-21-34(55)46-22-35(56)47-30(19-26-11-4-1-5-12-26)36(57)50-32(25-53)38(59)49-31(20-27-13-6-2-7-14-27)37(58)48-29(17-10-18-45-40(43)44)39(60)51-52(24-33(42)54)23-28-15-8-3-9-16-28/h1-9,11-16,29-32,53H,10,17-25,41H2,(H2,42,54)(H,46,55)(H,47,56)(H,48,58)(H,49,59)(H,50,57)(H,51,60)(H4,43,44,45)/t29-,30-,31-,32-/m0/s1

>  <InChI Key>
KKWTXMDIBLYFBC-YDPTYEFTSA-N

