General Information of the Compound
| Compound ID |
CP0707841
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| Compound Name |
(S)-14-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-2,13-dioxo-6,9-dioxa-3,12-diazatetradecane-1-sulfonic acid
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| Structure |
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| Formula |
C27H33ClN6O7S2
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| Molecular Weight |
653.183
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| Canonical SMILES |
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O)c1nnc(C)n1-2
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| InChI |
InChI=1S/C27H33ClN6O7S2/c1-16-17(2)42-27-24(16)25(19-4-6-20(28)7-5-19)31-21(26-33-32-18(3)34(26)27)14-22(35)29-8-10-40-12-13-41-11-9-30-23(36)15-43(37,38)39/h4-7,21H,8-15H2,1-3H3,(H,29,35)(H,30,36)(H,37,38,39)/t21-/m0/s1
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| InChIKey |
ITOTWAQMJPBHEG-NRFANRHFSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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