
 CHEMBL331408

119123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL331408

>  <PubChem CID>
44348650

>  <Formula>
C46H50N8O13S2

>  <Molecular Weight>
987.069000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4=CC(=CC=C4)NC(=O)C(CC5=CC=C(C=C5)S(=O)(=O)O)NC(=O)O

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C4=CC(=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)S(=O)(=O)O)NC(=O)O

>  <InChI Std. ID>
InChI=1S/C46H50N8O13S2/c1-68-19-18-34(42(59)53-38(24-39(55)56)45(62)51-35(40(47)57)20-26-8-3-2-4-9-26)50-44(61)37(23-29-25-48-33-13-6-5-12-32(29)33)52-41(58)28-10-7-11-30(22-28)49-43(60)36(54-46(63)64)21-27-14-16-31(17-15-27)69(65,66)67/h2-17,22,25,34-38,48,54H,18-21,23-24H2,1H3,(H2,47,57)(H,49,60)(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,55,56)(H,63,64)(H,65,66,67)/t34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
MYIFBJRCKAELDY-LQWITFIISA-N

