
 CHEMBL2170249

117120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170249

>  <PubChem CID>
71456967

>  <Formula>
C42H57N11O7

>  <Molecular Weight>
827.988000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN(CCN1)CC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
C1CN(CCN1)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H57N11O7/c43-37(56)32(23-28-11-4-1-5-12-28)50-38(57)31(17-10-18-47-42(44)45)49-40(59)34(25-30-15-8-3-9-16-30)51-41(60)35(27-54)52-39(58)33(24-29-13-6-2-7-14-29)48-36(55)26-53-21-19-46-20-22-53/h1-9,11-16,31-35,46,54H,10,17-27H2,(H2,43,56)(H,48,55)(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H4,44,45,47)/t31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
OJNDXWSKBJQVMP-ZZTWKDBPSA-N

