
 CHEMBL3143312

108109  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143312

>  <PubChem CID>
90663347

>  <Formula>
C38H52FN9O8

>  <Molecular Weight>
781.887000

>  <IUPAC Name>
(2S)-5-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]carbamoylamino]-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C38H52FN9O8/c1-23(2)21-30(46-33(51)28(40)11-7-19-43-37(41)42)34(52)45-29(36(54)55)12-8-20-44-38(56)47-35(53)31(22-26-13-16-27(39)17-14-26)48(24(3)49)32(50)18-15-25-9-5-4-6-10-25/h4-6,9-10,13-18,23,28-31H,7-8,11-12,19-22,40H2,1-3H3,(H,45,52)(H,46,51)(H,54,55)(H4,41,42,43)(H2,44,47,53,56)/b18-15+/t28-,29-,30-,31-/m0/s1

>  <InChI Key>
CBIHFXDACWBCSQ-PXKUSVDWSA-N

