
 CHEMBL2370989

102106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370989

>  <PubChem CID>
10771425

>  <Formula>
C42H46N6O8

>  <Molecular Weight>
762.864000

>  <IUPAC Name>
(4R)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(N(CC2=CC=CC=C21)C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCC(=O)O)C(=O)N

>  <Isomeric SMILES>
C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@H](CCC(=O)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H46N6O8/c43-32(21-28-15-17-31(49)18-16-28)42(56)48-25-30-14-8-7-13-29(30)24-36(48)41(55)47-35(23-27-11-5-2-6-12-27)40(54)46-34(22-26-9-3-1-4-10-26)39(53)45-33(38(44)52)19-20-37(50)51/h1-18,32-36,49H,19-25,43H2,(H2,44,52)(H,45,53)(H,46,54)(H,47,55)(H,50,51)/t32-,33+,34-,35-,36-/m0/s1

>  <InChI Key>
AHIVOEZAMQCBPM-YNOSRJHOSA-N

