
 CHEMBL3577304

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3577304

>  <PubChem CID>
122177628

>  <Formula>
C30H30N4O4

>  <Molecular Weight>
510.594000

>  <IUPAC Name>
(3S)-3-(4-aminobutyl)-1-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-1-yl-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2C3=NC(C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCCN

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2C3=N[C@H](C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCCN

>  <InChI Std. ID>
InChI=1S/C30H30N4O4/c31-16-4-3-10-24-29(36)34(17-15-19-11-13-21(35)14-12-19)26-18-25(30(37)38)33-28(26)27(32-24)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11-14,18,24,33,35H,3-4,10,15-17,31H2,(H,37,38)/t24-/m0/s1

>  <InChI Key>
GGSFNDIYTHKJAY-DEOSSOPVSA-N

