
 CHEMBL1791007

 86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791007

>  <PubChem CID>
56657789

>  <Formula>
C31H42N6O7

>  <Molecular Weight>
610.712000

>  <IUPAC Name>
2-[(3S,6S,9R,12S,15R)-9-[(2R)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C31H42N6O7/c1-5-17(4)26-30(43)33-21(13-18-15-32-20-10-7-6-9-19(18)20)27(40)34-22(14-24(38)39)31(44)37-12-8-11-23(37)28(41)35-25(16(2)3)29(42)36-26/h6-7,9-10,15-17,21-23,25-26,32H,5,8,11-14H2,1-4H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)/t17-,21+,22+,23-,25+,26-/m1/s1

>  <InChI Key>
HLEWFTJDBGBVDV-JTQGEXQXSA-N

