
 CHEMBL224730

 69 72  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL224730

>  <PubChem CID>
44422122

>  <Formula>
C23H32N9O5+

>  <Molecular Weight>
514.567000

>  <IUPAC Name>
(2S)-1-[(2S)-2-amino-3-(3-methyl-1H-imidazol-3-ium-4-yl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C[N+]1=CNC=C1CC(C(=O)N2C(CCC2=O)C(=O)NC(CC3=CN=CN3)C(=O)N4CCCC4C(=O)N)N

>  <Isomeric SMILES>
C[N+]1=CNC=C1C[C@@H](C(=O)N2[C@@H](CCC2=O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N4CCC[C@H]4C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C23H31N9O5/c1-30-12-27-10-14(30)8-15(24)22(36)32-18(4-5-19(32)33)21(35)29-16(7-13-9-26-11-28-13)23(37)31-6-2-3-17(31)20(25)34/h9-12,15-18H,2-8,24H2,1H3,(H4,25,26,28,29,34,35)/p+1/t15-,16-,17-,18-/m0/s1

>  <InChI Key>
BLZYVFWTYKBEOQ-XSLAGTTESA-O

