
 CHEMBL146866

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL146866

>  <PubChem CID>
44365870

>  <Formula>
C49H60N8O10

>  <Molecular Weight>
921.065000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-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]-4-oxobutanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <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(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=C5)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](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C49H60N8O10/c1-6-27(3)42(47(64)55-40(49(66)67)23-32-26-51-36-20-14-12-18-34(32)36)57-48(65)43(28(4)7-2)56-46(63)39(24-41(59)60)54-45(62)38(22-31-25-50-35-19-13-11-17-33(31)35)53-44(61)37(52-29(5)58)21-30-15-9-8-10-16-30/h8-20,25-28,37-40,42-43,50-51H,6-7,21-24H2,1-5H3,(H,52,58)(H,53,61)(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)/t27-,28-,37-,38+,39+,40+,42+,43+/m1/s1

>  <InChI Key>
NBDSKAAWEUMTEM-VYTPXDELSA-N

