
 [3H]JB-93182

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M  END

>  <Chemical Name>
[3H]JB-93182

>  <PubChem CID>
9939572

>  <Formula>
C38H38N4O7

>  <Molecular Weight>
662.743000

>  <IUPAC Name>
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C=CNC5=C4)C(=O)NC(CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C=CNC5=C4)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C38H38N4O7/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)30-16-31-25(6-7-39-31)15-29(30)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t22?,23?,24?,32-,38?/m0/s1

>  <InChI Key>
DKYQJTXTKSMTHK-FGLZHOHTSA-N

