
 CHEMBL89416

115116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL89416

>  <PubChem CID>
44321080

>  <Formula>
C39H58N8O10

>  <Molecular Weight>
798.939000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C39H58N8O10/c1-8-22(5)32(37(54)45-30(39(56)57)17-26-19-40-20-41-26)47-38(55)33(23(6)9-2)46-36(53)29(18-31(49)50)44-34(51)27(15-21(3)4)43-35(52)28(42-24(7)48)16-25-13-11-10-12-14-25/h10-14,19-23,27-30,32-33H,8-9,15-18H2,1-7H3,(H,40,41)(H,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,47,55)(H,49,50)(H,56,57)/t22-,23-,27-,28+,29-,30?,32-,33-/m0/s1

>  <InChI Key>
FCHVBJPUWRSWLL-AJPQGBEXSA-N

