
 CHEMBL2170399

122124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170399

>  <PubChem CID>
71451642

>  <Formula>
C43H60N12O7

>  <Molecular Weight>
857.030000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCN(CC(=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>
CCCCN(CC(=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/C43H60N12O7/c1-2-3-22-55(54-42(62)35(25-31-18-11-6-12-19-31)50-37(57)27-49-36(56)26-44)28-38(58)51-34(24-30-16-9-5-10-17-30)41(61)52-32(20-13-21-48-43(46)47)40(60)53-33(39(45)59)23-29-14-7-4-8-15-29/h4-12,14-19,32-35H,2-3,13,20-28,44H2,1H3,(H2,45,59)(H,49,56)(H,50,57)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H4,46,47,48)/t32-,33-,34-,35-/m0/s1

>  <InChI Key>
WUEUJMYZZQSJPB-BBACVFHCSA-N

