
 CHEMBL1802431

115117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802431

>  <PubChem CID>
56673335

>  <Formula>
C41H55N11O8

>  <Molecular Weight>
829.960000

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

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)N

>  <Isomeric SMILES>
C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C41H55N11O8/c1-25(42)36(56)47-23-34(54)48-31(21-27-14-7-3-8-15-27)38(58)52-33(24-53)40(60)51-32(22-28-16-9-4-10-17-28)39(59)49-29(18-11-19-46-41(44)45)37(57)50-30(35(43)55)20-26-12-5-2-6-13-26/h2-10,12-17,25,29-33,53H,11,18-24,42H2,1H3,(H2,43,55)(H,47,56)(H,48,54)(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H4,44,45,46)/t25-,29-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
IQZAMBIMRXYPCR-YXKTVTGNSA-N

