General Information of the Compound
| Compound ID |
CP0469113
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| Compound Name |
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanediamide
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| Formula |
C61H99N23O15
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| Molecular Weight |
1394.609
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C61H99N23O15/c1-34(76-48(88)32-75-54(94)44(29-46(65)86)83-58(98)43(28-37-17-7-4-8-18-37)78-49(89)31-73-47(87)30-74-53(93)38(64)27-36-15-5-3-6-16-36)51(91)80-42(22-14-26-72-61(69)70)56(96)82-40(20-10-12-24-63)57(97)84-45(33-85)59(99)77-35(2)52(92)81-41(21-13-25-71-60(67)68)55(95)79-39(50(66)90)19-9-11-23-62/h3-8,15-18,34-35,38-45,85H,9-14,19-33,62-64H2,1-2H3,(H2,65,86)(H2,66,90)(H,73,87)(H,74,93)(H,75,94)(H,76,88)(H,77,99)(H,78,89)(H,79,95)(H,80,91)(H,81,92)(H,82,96)(H,83,98)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t34-,35-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
IJNRSTIHHXSXNI-OMXOXKCLSA-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