General Information of the Compound
| Compound ID |
CP0133096
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| Compound Name |
ATWLPPR
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| Structure |
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| Formula |
C40H61N11O9
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| Molecular Weight |
839.996
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C40H61N11O9/c1-21(2)18-29(48-34(54)28(19-24-20-45-26-11-6-5-10-25(24)26)47-36(56)32(23(4)52)49-33(53)22(3)41)37(57)51-17-9-14-31(51)38(58)50-16-8-13-30(50)35(55)46-27(39(59)60)12-7-15-44-40(42)43/h5-6,10-11,20-23,27-32,45,52H,7-9,12-19,41H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,53)(H,59,60)(H4,42,43,44)/t22-,23+,27-,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
MKSPBYRGLCNGRC-OEMOKZHXSA-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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