
 CHEMBL3349990

111115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349990

>  <PubChem CID>
10033301

>  <Formula>
C41H54N8O7S

>  <Molecular Weight>
802.992000

>  <IUPAC Name>
3-[(3S,6S,9S,12S,15S,18R)-3-benzyl-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-12-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSC

>  <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)N2CCC[C@@H]2C(=O)N1)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSC

>  <InChI Std. ID>
InChI=1S/C41H54N8O7S/c1-24(2)20-31-38(53)45-30(17-19-57-3)37(52)44-29(15-16-35(42)50)36(51)46-32(22-26-23-43-28-13-8-7-12-27(26)28)39(54)48-33(21-25-10-5-4-6-11-25)41(56)49-18-9-14-34(49)40(55)47-31/h4-8,10-13,23-24,29-34,43H,9,14-22H2,1-3H3,(H2,42,50)(H,44,52)(H,45,53)(H,46,51)(H,47,55)(H,48,54)/t29-,30-,31-,32-,33-,34+/m0/s1

>  <InChI Key>
GSJQRVOGSIPXIA-SKYWUHBASA-N

