
 CHEMBL58154

 91 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL58154

>  <PubChem CID>
44301036

>  <Formula>
C38H41N5O6S

>  <Molecular Weight>
695.835000

>  <IUPAC Name>
3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]-N-(2-methylphenyl)sulfonylbenzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(CC(C(=O)N2CC(=O)NC(C)(C)C)NC(=O)NC3=CC=CC(=C3)C(=O)NS(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)[C@H](C[C@H](C(=O)N2CC(=O)NC(C)(C)C)NC(=O)NC3=CC=CC(=C3)C(=O)NS(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C38H41N5O6S/c1-24-18-19-29-30(26-13-7-6-8-14-26)22-31(36(46)43(32(29)20-24)23-34(44)41-38(3,4)5)40-37(47)39-28-16-11-15-27(21-28)35(45)42-50(48,49)33-17-10-9-12-25(33)2/h6-21,30-31H,22-23H2,1-5H3,(H,41,44)(H,42,45)(H2,39,40,47)/t30-,31-/m1/s1

>  <InChI Key>
CSNNJXSLJWKSCD-FIRIVFDPSA-N

