
 CHEMBL213284

 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL213284

>  <PubChem CID>
44416122

>  <Formula>
C31H37FN6O4

>  <Molecular Weight>
576.673000

>  <IUPAC Name>
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[3-(carbamoylamino)propyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC(=O)C(CC1=CC2=CC=CC=C2C=C1)N3CCN(C(C3=O)CCCNC(=O)N)C(=O)C(CC4=CC=C(C=C4)F)N

>  <Isomeric SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N3CCN([C@H](C3=O)CCCNC(=O)N)C(=O)[C@@H](CC4=CC=C(C=C4)F)N

>  <InChI Std. ID>
InChI=1S/C31H37FN6O4/c1-35-28(39)27(19-21-8-11-22-5-2-3-6-23(22)17-21)38-16-15-37(26(30(38)41)7-4-14-36-31(34)42)29(40)25(33)18-20-9-12-24(32)13-10-20/h2-3,5-6,8-13,17,25-27H,4,7,14-16,18-19,33H2,1H3,(H,35,39)(H3,34,36,42)/t25-,26+,27+/m1/s1

>  <InChI Key>
CAPRWXCJSDCJMN-PVHODMMVSA-N

