
 CHEMBL3577305

 68 72  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0
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  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577305

>  <PubChem CID>
122177629

>  <Formula>
C30H30N4O4

>  <Molecular Weight>
510.594000

>  <IUPAC Name>
(3S)-3-(4-aminobutyl)-1-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-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=C(C=CC2=C1)C3=NC(C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCCN

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=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/c31-15-4-3-7-24-29(36)34(16-14-19-8-12-23(35)13-9-19)26-18-25(30(37)38)33-28(26)27(32-24)22-11-10-20-5-1-2-6-21(20)17-22/h1-2,5-6,8-13,17-18,24,33,35H,3-4,7,14-16,31H2,(H,37,38)/t24-/m0/s1

>  <InChI Key>
LOTRUMFHUNAAMG-DEOSSOPVSA-N

