
 CHEMBL65806

 86 87  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL65806

>  <PubChem CID>
44307249

>  <Formula>
C29H45N7O5

>  <Molecular Weight>
571.723000

>  <IUPAC Name>
tert-butyl N-[6-[2-(1H-imidazol-5-yl)ethylamino]heptanoylamino]-N-[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCCCC(=O)NN(C(CC1=CC=CC=C1)C(=O)NCC(=O)NC)C(=O)OC(C)(C)C)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC(CCCCC(=O)NN(C(CC1=CC=CC=C1)C(=O)NCC(=O)NC)C(=O)OC(C)(C)C)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C29H45N7O5/c1-21(32-16-15-23-18-31-20-34-23)11-9-10-14-25(37)35-36(28(40)41-29(2,3)4)24(17-22-12-7-6-8-13-22)27(39)33-19-26(38)30-5/h6-8,12-13,18,20-21,24,32H,9-11,14-17,19H2,1-5H3,(H,30,38)(H,31,34)(H,33,39)(H,35,37)

>  <InChI Key>
VCJYUWWJCUBKJW-UHFFFAOYSA-N

