
 CHEMBL380437

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL380437

>  <PubChem CID>
44409206

>  <Formula>
C35H45N5O2

>  <Molecular Weight>
567.778000

>  <IUPAC Name>
2-[3-[(2S,4R)-1-[(2R)-2-benzyl-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]propyl]guanidine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(CN(C1CCCN=C(N)N)C(=O)C(CCC2CC3=CC=CC=C3CN2)CC4=CC=CC=C4)OCC5=CC=CC=C5

>  <Isomeric SMILES>
C1[C@H](CN([C@H]1CCCN=C(N)N)C(=O)[C@H](CC[C@H]2CC3=CC=CC=C3CN2)CC4=CC=CC=C4)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H45N5O2/c36-35(37)38-19-9-16-32-22-33(42-25-27-12-5-2-6-13-27)24-40(32)34(41)29(20-26-10-3-1-4-11-26)17-18-31-21-28-14-7-8-15-30(28)23-39-31/h1-8,10-15,29,31-33,39H,9,16-25H2,(H4,36,37,38)/t29-,31+,32+,33-/m1/s1

>  <InChI Key>
CCZXZVFJUFMBBA-NWAHQLIBSA-N

