
 CHEMBL313756

 99105  0  0  0  0  0  0  0  0999 V2000
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    3.4128    0.2231    3.6037 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL313756

>  <PubChem CID>
73349790

>  <Formula>
C40H47N5O6S

>  <Molecular Weight>
725.905000

>  <IUPAC Name>
2-adamantyl N-[(2R)-1-[[(2S)-2-[3-(benzenesulfonamido)propanoylamino]-2-phenylethyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCNS(=O)(=O)C4=CC=CC=C4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@H](C3=CC=CC=C3)NC(=O)CCNS(=O)(=O)C4=CC=CC=C4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <InChI Std. ID>
InChI=1S/C40H47N5O6S/c1-40(23-31-24-41-34-15-9-8-14-33(31)34,45-39(48)51-37-29-19-26-18-27(21-29)22-30(37)20-26)38(47)42-25-35(28-10-4-2-5-11-28)44-36(46)16-17-43-52(49,50)32-12-6-3-7-13-32/h2-15,24,26-27,29-30,35,37,41,43H,16-23,25H2,1H3,(H,42,47)(H,44,46)(H,45,48)/t26?,27?,29?,30?,35-,37?,40-/m1/s1

>  <InChI Key>
AXEWWYOJDKJHAO-JMPYQMFUSA-N

