
 CHEMBL3143263

112114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143263

>  <PubChem CID>
90663303

>  <Formula>
C40H53FN12O6

>  <Molecular Weight>
816.940000

>  <IUPAC Name>
N-acetyl-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)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)C3=CC=CC=C3N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)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)C3=CC=CC=C3N

>  <InChI Std. ID>
InChI=1S/C40H53FN12O6/c1-22(2)19-31(35(56)50-30(34(43)55)9-6-18-48-39(44)45)51-36(57)32(20-24-12-16-27(17-13-24)49-40(46)47)52-37(58)33(21-25-10-14-26(41)15-11-25)53(23(3)54)38(59)28-7-4-5-8-29(28)42/h4-5,7-8,10-17,22,30-33H,6,9,18-21,42H2,1-3H3,(H2,43,55)(H,50,56)(H,51,57)(H,52,58)(H4,44,45,48)(H4,46,47,49)/t30-,31-,32-,33-/m0/s1

>  <InChI Key>
BLVZVTHWWDGOGV-YRCZKMHPSA-N

