
 CHEMBL1802365

120122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802365

>  <PubChem CID>
53363536

>  <Formula>
C43H59N11O7

>  <Molecular Weight>
842.015000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C43H59N11O7/c1-2-3-20-31(51-41(60)34(24-29-16-9-5-10-17-29)50-37(56)27-49-36(55)26-44)40(59)54-35(25-30-18-11-6-12-19-30)42(61)52-32(21-13-22-48-43(46)47)39(58)53-33(38(45)57)23-28-14-7-4-8-15-28/h4-12,14-19,31-35H,2-3,13,20-27,44H2,1H3,(H2,45,57)(H,49,55)(H,50,56)(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H4,46,47,48)/t31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
NZQNAWMWYLJVEQ-ZZTWKDBPSA-N

