
 CHEMBL1802368

117119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802368

>  <PubChem CID>
56659502

>  <Formula>
C42H57N11O7

>  <Molecular Weight>
827.988000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C(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>
CC(C)[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/C42H57N11O7/c1-26(2)36(53-40(59)32(22-28-15-8-4-9-16-28)49-35(55)25-48-34(54)24-43)41(60)52-33(23-29-17-10-5-11-18-29)39(58)50-30(19-12-20-47-42(45)46)38(57)51-31(37(44)56)21-27-13-6-3-7-14-27/h3-11,13-18,26,30-33,36H,12,19-25,43H2,1-2H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,60)(H,53,59)(H4,45,46,47)/t30-,31-,32-,33-,36-/m0/s1

>  <InChI Key>
NSFNRPYGMJRCFL-XOSLRORVSA-N

