
 CHEMBL3582484

 96 99  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3582484

>  <PubChem CID>
122179557

>  <Formula>
C37H44FN7O7

>  <Molecular Weight>
717.799000

>  <IUPAC Name>
(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-[(4-fluorophenyl)methyl]-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(CC2=CC=C(C=C2)O)N)CC3=CC=C(C=C3)F)CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
C1CCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)CC3=CC=C(C=C3)F)CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C37H44FN7O7/c38-25-13-9-24(10-14-25)20-31-37(52)45-30(19-22-6-2-1-3-7-22)36(51)43-29(33(40)48)21-32(47)41-17-5-4-8-28(35(50)44-31)42-34(49)27(39)18-23-11-15-26(46)16-12-23/h1-3,6-7,9-16,27-31,46H,4-5,8,17-21,39H2,(H2,40,48)(H,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/t27-,28+,29-,30-,31-/m0/s1

>  <InChI Key>
ATYCQTCKIKMDME-JZVHMONDSA-N

