
 CHEMBL2181303

123124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2181303

>  <PubChem CID>
71462793

>  <Formula>
C39H64N12O8

>  <Molecular Weight>
829.017000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]butanediamide

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C39H64N12O8/c1-21(2)17-27(35(56)46-25(13-9-15-45-39(43)44)34(55)47-26(32(42)53)19-24-11-7-6-8-12-24)49-37(58)30-14-10-16-51(30)38(59)29(18-22(3)4)50-36(57)28(20-31(41)52)48-33(54)23(5)40/h6-8,11-12,21-23,25-30H,9-10,13-20,40H2,1-5H3,(H2,41,52)(H2,42,53)(H,46,56)(H,47,55)(H,48,54)(H,49,58)(H,50,57)(H4,43,44,45)/t23-,25-,26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
KLGDCORYGPGHJC-RQKKIUEJSA-N

