
 CHEMBL301261

 74 77  0  0  0  0  0  0  0  0999 V2000
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    9.0946    0.4892    2.2191 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL301261

>  <PubChem CID>
44300744

>  <Formula>
C31H34N4O5

>  <Molecular Weight>
542.636000

>  <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]benzoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <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)O)C4=CC=CC=C4

>  <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)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H34N4O5/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-25(33-30(40)32-22-12-8-11-21(16-22)29(38)39)28(37)35(26(23)15-19)18-27(36)34-31(2,3)4/h5-16,24-25H,17-18H2,1-4H3,(H,34,36)(H,38,39)(H2,32,33,40)/t24-,25-/m1/s1

>  <InChI Key>
BFSMHEBYNOKMKU-JWQCQUIFSA-N

