General Information of the Compound
| Compound ID |
CP0551656
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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-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]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 |
C60H100N20O17
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| Molecular Weight |
1373.583
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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](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C60H100N20O17/c1-5-32(3)48(57(96)70-26-43(62)83)79-54(93)38(20-14-22-68-60(65)66)75-56(95)41(25-47(87)88)77-58(97)49(33(4)6-2)80-53(92)37(19-13-21-67-59(63)64)73-45(85)28-69-44(84)27-71-51(90)39(23-34-15-9-7-10-16-34)74-46(86)29-72-52(91)42(31-82)78-55(94)40(76-50(89)36(61)30-81)24-35-17-11-8-12-18-35/h8,11-12,17-18,32-34,36-42,48-49,81-82H,5-7,9-10,13-16,19-31,61H2,1-4H3,(H2,62,83)(H,69,84)(H,70,96)(H,71,90)(H,72,91)(H,73,85)(H,74,86)(H,75,95)(H,76,89)(H,77,97)(H,78,94)(H,79,93)(H,80,92)(H,87,88)(H4,63,64,67)(H4,65,66,68)/t32-,33-,36-,37-,38-,39-,40-,41-,42-,48-,49-/m0/s1
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| InChIKey |
NHTJSECWYBNPGF-CMDZTMLTSA-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