
 CHEMBL3143254

109111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143254

>  <PubChem CID>
90663295

>  <Formula>
C41H52FN9O6

>  <Molecular Weight>
785.922000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]-4-methylpentanamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)N=C(N)N)NC(=O)C(CC2=CC=C(C=C2)F)N(C(=O)C)C(=O)C=CC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)N=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)F)N(C(=O)C)C(=O)/C=C/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C41H52FN9O6/c1-25(2)22-33(38(55)48-32(37(44)54)10-7-21-43)49-39(56)34(23-28-13-18-31(19-14-28)47-41(45)46)50-40(57)35(24-29-11-16-30(42)17-12-29)51(26(3)52)36(53)20-15-27-8-5-4-6-9-27/h4-6,8-9,11-20,25,32-35H,7,10,21-24,43H2,1-3H3,(H2,44,54)(H,48,55)(H,49,56)(H,50,57)(H4,45,46,47)/b20-15+/t32-,33-,34-,35-/m0/s1

>  <InChI Key>
AAWTTXKKNWSFMP-UUMRZIGESA-N

