
 CHEMBL1791277

113115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791277

>  <PubChem CID>
56671554

>  <Formula>
C39H53N9O12

>  <Molecular Weight>
839.904000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C39H53N9O12/c1-6-19(3)32(37(57)46-29(39(59)60)12-22-16-41-25-11-9-8-10-24(22)25)48-38(58)33(20(4)7-2)47-36(56)28(15-31(52)53)45-35(55)27(14-30(50)51)44-34(54)26(43-21(5)49)13-23-17-40-18-42-23/h8-11,16-20,26-29,32-33,41H,6-7,12-15H2,1-5H3,(H,40,42)(H,43,49)(H,44,54)(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,50,51)(H,52,53)(H,59,60)/t19-,20+,26-,27-,28-,29-,32-,33-/m0/s1

>  <InChI Key>
FFHBVWCUKLBZIM-ISNUVAIJSA-N

