
 CHEMBL436359

120123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436359

>  <PubChem CID>
44303947

>  <Formula>
C44H55N7O13S

>  <Molecular Weight>
922.020000

>  <IUPAC Name>
4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[(2S)-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)CCC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCNC(=O)CCC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C44H55N7O13S/c1-44(2,3)63-43(59)51-35(24-29-26-47-32-14-8-7-13-31(29)32)41(57)48-33(15-9-10-22-46-37(52)21-18-27-16-19-30(20-17-27)64-65(60,61)62)40(56)50-36(25-38(53)54)42(58)49-34(39(45)55)23-28-11-5-4-6-12-28/h4-8,11-14,16-17,19-20,26,33-36,47H,9-10,15,18,21-25H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)(H,60,61,62)/t33-,34?,35?,36?/m0/s1

>  <InChI Key>
BQVCVSOFZLBWOX-QTNFWPTDSA-N

