
 CHEMBL3143253

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

>  <Chemical Name>
CHEMBL3143253

>  <PubChem CID>
90663294

>  <Formula>
C43H54FN9O7

>  <Molecular Weight>
827.959000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-7-amino-3-oxoheptanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN)C(=O)CC(=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)CC(=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/C43H54FN9O7/c1-26(2)22-34(40(58)50-33(10-7-21-45)37(55)25-38(46)56)51-41(59)35(23-29-13-18-32(19-14-29)49-43(47)48)52-42(60)36(24-30-11-16-31(44)17-12-30)53(27(3)54)39(57)20-15-28-8-5-4-6-9-28/h4-6,8-9,11-20,26,33-36H,7,10,21-25,45H2,1-3H3,(H2,46,56)(H,50,58)(H,51,59)(H,52,60)(H4,47,48,49)/b20-15+/t33-,34-,35-,36-/m0/s1

>  <InChI Key>
AXHJYYHVIYNCRB-KOAZTLLZSA-N

