
 SCHEMBL7528463

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M  END

>  <Chemical Name>
SCHEMBL7528463

>  <PubChem CID>
10278299

>  <Formula>
C22H27ClN6O3

>  <Molecular Weight>
458.947000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-chlorobenzamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC(=CC=C2)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=CC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C22H27ClN6O3/c23-16-9-4-8-15(13-16)20(31)28-17(10-5-11-27-22(25)26)21(32)29-18(19(24)30)12-14-6-2-1-3-7-14/h1-4,6-9,13,17-18H,5,10-12H2,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t17-,18-/m0/s1

>  <InChI Key>
OSDMSXDHTVVCCC-ROUUACIJSA-N

