
 CHEMBL3311132

116118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3311132

>  <PubChem CID>
118707025

>  <Formula>
C44H58ClN5O8

>  <Molecular Weight>
820.425000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
7.200

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)Cl)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C44H58ClN5O8/c1-27(2)22-33(47-41(54)36(50-43(57)58-44(5,6)7)25-31-18-20-32(45)21-19-31)38(51)48-35(24-29-14-10-8-11-15-29)40(53)46-34(23-28(3)4)39(52)49-37(42(55)56)26-30-16-12-9-13-17-30/h8-21,27-28,33-37H,22-26H2,1-7H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)(H,50,57)(H,55,56)/t33-,34-,35+,36+,37+/m1/s1

>  <InChI Key>
ADNHGJNYRGURLT-DWCHZDDLSA-N

