General Information of the Compound
| Compound ID |
CP0546792
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C57H103N23O17
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| Molecular Weight |
1382.595
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C57H103N23O17/c1-5-29(3)44(53(96)70-23-39(59)83)79-50(93)34(17-12-20-68-57(64)65)75-51(94)36(22-43(87)88)76-54(97)45(30(4)6-2)80-49(92)33(16-11-19-67-56(62)63)73-41(85)25-69-40(84)24-71-47(90)35(21-31-13-8-7-9-14-31)74-42(86)26-72-48(91)37(27-81)78-52(95)38(28-82)77-46(89)32(58)15-10-18-66-55(60)61/h29-38,44-45,81-82H,5-28,58H2,1-4H3,(H2,59,83)(H,69,84)(H,70,96)(H,71,90)(H,72,91)(H,73,85)(H,74,86)(H,75,94)(H,76,97)(H,77,89)(H,78,95)(H,79,93)(H,80,92)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t29-,30-,32-,33-,34-,35-,36-,37-,38-,44-,45-/m0/s1
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| InChIKey |
KXASZLBNHBWBNY-TVCBIGKASA-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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound