
 CHEMBL266884

109113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL266884

>  <PubChem CID>
44264476

>  <Formula>
C41H52N8O7S

>  <Molecular Weight>
800.976000

>  <IUPAC Name>
3-[(2S,5R,14S)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSC

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSC

>  <InChI Std. ID>
InChI=1S/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29?,30-,31?,32?,33+,34+/m1/s1

>  <InChI Key>
BSLJSMNNFQAERZ-UUQHSHPSSA-N

