
 CHEMBL427627

108112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427627

>  <PubChem CID>
44264517

>  <Formula>
C42H51N7O7S

>  <Molecular Weight>
797.972000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)(C)C4=CC=CC5=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)C4=CC=CC5=CC=CC=C54)CCC(=O)N)CCSC

>  <InChI Std. ID>
InChI=1S/C42H51N7O7S/c1-25(2)23-34-39(54)45-31(20-22-57-4)36(51)44-30(17-18-35(43)50)38(53)48-42(3,29-16-10-14-27-13-8-9-15-28(27)29)41(56)47-33(24-26-11-6-5-7-12-26)37(52)46-32-19-21-49(34)40(32)55/h5-16,19,21,25,30-34H,17-18,20,22-24H2,1-4H3,(H2,43,50)(H,44,51)(H,45,54)(H,46,52)(H,47,56)(H,48,53)/t30?,31-,32?,33+,34+,42?/m1/s1

>  <InChI Key>
GDQSRKJCPHKNRU-BZLSHULBSA-N

