
 CHEMBL98631

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL98631

>  <PubChem CID>
15667019

>  <Formula>
C44H55N7O12S

>  <Molecular Weight>
906.021000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[5-[3-(4-sulfooxyphenyl)propanoylamino]pentanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(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)CCCCNC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

>  <Isomeric SMILES>
CC(C)C[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)CCCCNC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C44H55N7O12S/c1-27(2)22-35(42(57)51-37(25-40(54)55)44(59)49-34(41(45)56)23-29-10-4-3-5-11-29)50-43(58)36(24-30-26-47-33-13-7-6-12-32(30)33)48-39(53)14-8-9-21-46-38(52)20-17-28-15-18-31(19-16-28)63-64(60,61)62/h3-7,10-13,15-16,18-19,26-27,34-37,47H,8-9,14,17,20-25H2,1-2H3,(H2,45,56)(H,46,52)(H,48,53)(H,49,59)(H,50,58)(H,51,57)(H,54,55)(H,60,61,62)/t34-,35-,36-,37-/m0/s1

>  <InChI Key>
CMYDNIJMVCZZQK-BQYLNSIHSA-N

