General Information of the Compound
| Compound ID |
CP0178991
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| Compound Name |
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propylcarbamoyloxy]cyclopentane-1-carboxylic acid
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| Structure |
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| Formula |
C28H42N6O8
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| Molecular Weight |
590.678
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| Canonical SMILES |
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@@H](C[C@@H]([C@H]1OC(=O)NCCCNC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)NC(N)=N
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| InChI |
InChI=1S/C28H42N6O8/c1-4-17(5-2)24(33-15(3)35)23-19(34-27(29)30)14-18(26(39)40)25(23)42-28(41)32-12-6-11-31-22(38)10-8-16-7-9-20(36)21(37)13-16/h7-10,13,17-19,23-25,36-37H,4-6,11-12,14H2,1-3H3,(H,31,38)(H,32,41)(H,33,35)(H,39,40)(H4,29,30,34)/b10-8+/t18-,19+,23+,24-,25+/m0/s1
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| InChIKey |
PZYSRJHDSKGTFU-KWKBSNTCSA-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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