
 CHEMBL2369709

118121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369709

>  <PubChem CID>
10033429

>  <Formula>
C43H58N8O9

>  <Molecular Weight>
830.984000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C3CCCN3C(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C43H58N8O9/c1-6-25(4)37(41(57)49-34(43(59)60)21-28-23-45-30-16-11-10-15-29(28)30)50-40(56)35-17-12-18-51(35)42(58)33(22-36(44)53)48-38(54)31(19-24(2)3)47-39(55)32(46-26(5)52)20-27-13-8-7-9-14-27/h7-11,13-16,23-25,31-35,37,45H,6,12,17-22H2,1-5H3,(H2,44,53)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,59,60)/t25-,31-,32+,33-,34-,35-,37-/m0/s1

>  <InChI Key>
BWWOWLFWAYYUTP-YKMRINICSA-N

