
 CHEMBL158547

 81 87  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL158547

>  <PubChem CID>
10816869

>  <Formula>
C34H39N3O5

>  <Molecular Weight>
569.702000

>  <IUPAC Name>
methyl (1S,2S)-1-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylcyclopropane-1-carboxylate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NC3(CC3C4=CC=CC=C4)C(=O)OC)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@]3(C[C@H]3C4=CC=CC=C4)C(=O)OC)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <InChI Std. ID>
InChI=1S/C34H39N3O5/c1-33(17-25-19-35-28-11-7-6-10-26(25)28,37-32(40)42-29-23-13-20-12-21(15-23)16-24(29)14-20)30(38)36-34(31(39)41-2)18-27(34)22-8-4-3-5-9-22/h3-11,19-21,23-24,27,29,35H,12-18H2,1-2H3,(H,36,38)(H,37,40)/t20?,21?,23?,24?,27-,29?,33+,34-/m0/s1

>  <InChI Key>
DPVZHFIPHSKDON-NWDQILKVSA-N

