
 CHEMBL2170392

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

>  <Chemical Name>
CHEMBL2170392

>  <PubChem CID>
71458840

>  <Formula>
C41H56N12O8

>  <Molecular Weight>
844.975000

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

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C41H56N12O8/c42-24-34(55)47-25-35(56)48-33(23-29-15-8-3-9-16-29)40(61)52-53(19-20-54)26-36(57)49-32(22-28-13-6-2-7-14-28)39(60)50-30(17-10-18-46-41(44)45)38(59)51-31(37(43)58)21-27-11-4-1-5-12-27/h1-9,11-16,30-33,54H,10,17-26,42H2,(H2,43,58)(H,47,55)(H,48,56)(H,49,57)(H,50,60)(H,51,59)(H,52,61)(H4,44,45,46)/t30-,31-,32-,33-/m0/s1

>  <InChI Key>
YBODKLWGBAQZBR-YRCZKMHPSA-N

