
 CHEMBL136210

 92 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL136210

>  <PubChem CID>
44357080

>  <Formula>
C35H44N6O7

>  <Molecular Weight>
660.772000

>  <IUPAC Name>
2-[(2S,5R,8S,11R,14S)-5-benzyl-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC2=CC=CC=C2)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CC=CC=C2)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C35H44N6O7/c1-19(2)14-25-31(44)38-27(16-22-18-36-24-13-9-8-12-23(22)24)32(45)39-28(17-29(42)43)33(46)37-26(15-21-10-6-5-7-11-21)34(47)41-30(20(3)4)35(48)40-25/h5-13,18-20,25-28,30,36H,14-17H2,1-4H3,(H,37,46)(H,38,44)(H,39,45)(H,40,48)(H,41,47)(H,42,43)/t25-,26-,27+,28+,30+/m1/s1

>  <InChI Key>
HIPWCJVUSJIKPZ-BOJCFLQHSA-N

