General Information of the Compound
| Compound ID |
CP0384173
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| Compound Name |
(3S)-3-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(6-aminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C59H106N24O15S
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| Molecular Weight |
1423.717
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C59H106N24O15S/c1-4-32(2)47(57(98)80-38(17-13-25-71-59(67)68)54(95)79-39(19-20-43(63)84)51(92)74-33(3)49(90)81-40(26-34-28-69-31-73-34)55(96)82-42(30-99)48(64)89)83-56(97)41(27-46(87)88)76-45(86)29-72-50(91)35(14-7-10-22-61)77-53(94)37(16-12-24-70-58(65)66)78-52(93)36(15-8-11-23-62)75-44(85)18-6-5-9-21-60/h28,31-33,35-42,47,99H,4-27,29-30,60-62H2,1-3H3,(H2,63,84)(H2,64,89)(H,69,73)(H,72,91)(H,74,92)(H,75,85)(H,76,86)(H,77,94)(H,78,93)(H,79,95)(H,80,98)(H,81,90)(H,82,96)(H,83,97)(H,87,88)(H4,65,66,70)(H4,67,68,71)/t32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1
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| InChIKey |
RNGCHLDYQVJQEB-CBIRETSDSA-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