
 CHEMBL315603

100100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL315603

>  <PubChem CID>
10818539

>  <Formula>
C32H50N8O10

>  <Molecular Weight>
706.798000

>  <IUPAC Name>
(3S)-3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(=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](CC1=CC=C(C=C1)O)N

>  <InChI Std. ID>
InChI=1S/C32H50N8O10/c1-15(2)24(29(48)35-14-22(34)42)39-30(49)25(16(3)4)38-28(47)21(13-23(43)44)37-31(50)32(6,7)40-26(45)17(5)36-27(46)20(33)12-18-8-10-19(41)11-9-18/h8-11,15-17,20-21,24-25,41H,12-14,33H2,1-7H3,(H2,34,42)(H,35,48)(H,36,46)(H,37,50)(H,38,47)(H,39,49)(H,40,45)(H,43,44)/t17-,20+,21+,24+,25+/m1/s1

>  <InChI Key>
ALLCKKBLFVTNDT-CUUBPCRASA-N

