
 CHEMBL583748

119125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL583748

>  <PubChem CID>
45483967

>  <Formula>
C43H56ClN11O7S

>  <Molecular Weight>
906.501000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[2-[5-[2-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-5-oxopent-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCCC6C7C(CS6)NC(=O)N7

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]6[C@H]7[C@@H](CS6)NC(=O)N7

>  <InChI Std. ID>
InChI=1S/C43H56ClN11O7S/c1-45-41(61)43-21-27(43)36(37(59)38(43)60)55-24-50-35-39(49-22-25-10-9-11-26(44)20-25)52-30(53-40(35)55)13-5-7-16-33(58)48-19-18-47-32(57)14-3-2-8-17-46-31(56)15-6-4-12-29-34-28(23-63-29)51-42(62)54-34/h9-11,20,24,27-29,34,36-38,59-60H,2-4,6-8,12,14-19,21-23H2,1H3,(H,45,61)(H,46,56)(H,47,57)(H,48,58)(H,49,52,53)(H2,51,54,62)/t27-,28-,29-,34-,36-,37+,38+,43-/m1/s1

>  <InChI Key>
AHJQRNYCTYLVOX-SNMHYVEZSA-N

