
 CHEMBL1910325

 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1910325

>  <PubChem CID>
57400699

>  <Formula>
C35H39N5O6

>  <Molecular Weight>
625.726000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(3S,6S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(C(=O)N2C1CCC2C(=O)NC(CC3=CN=CC=C3)C(=O)NC(CC4=CC=CC=C4)CC(=O)O)NC(=O)CC5=CC=CC=C5

>  <Isomeric SMILES>
C1C[C@@H](C(=O)N2[C@@H]1CC[C@H]2C(=O)N[C@@H](CC3=CN=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)CC(=O)O)NC(=O)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H39N5O6/c41-31(20-24-10-5-2-6-11-24)38-28-15-13-27-14-16-30(40(27)35(28)46)34(45)39-29(19-25-12-7-17-36-22-25)33(44)37-26(21-32(42)43)18-23-8-3-1-4-9-23/h1-12,17,22,26-30H,13-16,18-21H2,(H,37,44)(H,38,41)(H,39,45)(H,42,43)/t26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
HICVXOMTGSGJJZ-IIZANFQQSA-N

