
 CHEMBL426413

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.8541    1.4922   -0.5971 C   0  0  0  0  0
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    7.4516   -0.3956   -4.0063 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL426413

>  <PubChem CID>
44387111

>  <Formula>
C30H40N6O4

>  <Molecular Weight>
548.688000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(3-bicyclo[2.2.1]heptanylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N=C(N1)C(CC2=CN(C3=CC=CC=C32)C)NC(=O)C(CC(C)C)NC(=O)NC4CC5CCC4C5)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(N1)[C@@H](CC2=CN(C3=CC=CC=C32)C)NC(=O)[C@H](CC(C)C)NC(=O)NC4CC5CCC4C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H40N6O4/c1-16(2)11-24(34-30(40)33-22-13-18-9-10-19(22)12-18)28(37)32-23(27-31-17(3)26(35-27)29(38)39)14-20-15-36(4)25-8-6-5-7-21(20)25/h5-8,15-16,18-19,22-24H,9-14H2,1-4H3,(H,31,35)(H,32,37)(H,38,39)(H2,33,34,40)/t18?,19?,22?,23-,24+/m1/s1

>  <InChI Key>
BALHDHSGMQLEOZ-URYGNDJSSA-N

