
 CHEMBL3143306

108110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143306

>  <PubChem CID>
90663341

>  <Formula>
C39H51F2N11O5

>  <Molecular Weight>
791.906000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <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(C3=CC=C(C=C3)F)C(=O)C

>  <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(C3=CC=C(C=C3)F)C(=O)C

>  <InChI Std. ID>
InChI=1S/C39H51F2N11O5/c1-22(2)19-31(35(55)49-30(34(42)54)5-4-18-47-38(43)44)50-36(56)32(20-24-8-14-28(15-9-24)48-39(45)46)51-37(57)33(21-25-6-10-26(40)11-7-25)52(23(3)53)29-16-12-27(41)13-17-29/h6-17,22,30-33H,4-5,18-21H2,1-3H3,(H2,42,54)(H,49,55)(H,50,56)(H,51,57)(H4,43,44,47)(H4,45,46,48)/t30-,31-,32-,33-/m0/s1

>  <InChI Key>
ASMUJLLIYBYWGO-YRCZKMHPSA-N

