
 CHEMBL337179

105109  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL337179

>  <PubChem CID>
44354504

>  <Formula>
C42H53N5O5

>  <Molecular Weight>
707.916000

>  <IUPAC Name>
tert-butyl (2S)-6-amino-2-[[(3S)-2-[[1-(2,2-diphenylacetyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CNC2=CC=CC=C21)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)NC(=O)C3CCCN(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H](C1=CNC2=CC=CC=C21)C(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)C3CCCN(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C42H53N5O5/c1-28(33-26-44-34-22-12-11-21-32(33)34)37(39(49)45-35(23-13-14-24-43)41(51)52-42(2,3)4)46-38(48)31-20-15-25-47(27-31)40(50)36(29-16-7-5-8-17-29)30-18-9-6-10-19-30/h5-12,16-19,21-22,26,28,31,35-37,44H,13-15,20,23-25,27,43H2,1-4H3,(H,45,49)(H,46,48)/t28-,31?,35-,37?/m0/s1

>  <InChI Key>
AUBQUXYCNPBQLF-QXPPEDJNSA-N

