
 CHEMBL1213990

131133  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1213990

>  <PubChem CID>
49863723

>  <Formula>
C47H61F2N9O12

>  <Molecular Weight>
982.053000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=C(C=C(C=C3F)O)F)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=C(C=C(C=C3F)O)F)N

>  <InChI Std. ID>
InChI=1S/C47H61F2N9O12/c1-23(2)39(46(69)52-22-37(51)61)58-47(70)40(24(3)4)57-43(66)34(15-16-38(62)63)54-45(68)36(17-26-9-7-6-8-10-26)55-41(64)25(5)53-44(67)35(18-27-11-13-28(59)14-12-27)56-42(65)33(50)21-30-31(48)19-29(60)20-32(30)49/h6-14,19-20,23-25,33-36,39-40,59-60H,15-18,21-22,50H2,1-5H3,(H2,51,61)(H,52,69)(H,53,67)(H,54,68)(H,55,64)(H,56,65)(H,57,66)(H,58,70)(H,62,63)/t25-,33+,34+,35+,36+,39+,40+/m1/s1

>  <InChI Key>
BBXVKTVPOYINAV-PJJOLMOESA-N

