General Information of the Compound
| Compound ID |
CP0540304
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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-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanediamide
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| Structure |
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| Formula |
C61H99N23O16
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| Molecular Weight |
1410.608
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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)Cc1ccc(O)cc1)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/C61H99N23O16/c1-33(76-48(89)31-75-54(95)44(28-46(65)87)83-58(99)43(27-35-12-4-3-5-13-35)78-49(90)30-73-47(88)29-74-53(94)38(64)26-36-18-20-37(86)21-19-36)51(92)80-42(17-11-25-72-61(69)70)56(97)82-40(15-7-9-23-63)57(98)84-45(32-85)59(100)77-34(2)52(93)81-41(16-10-24-71-60(67)68)55(96)79-39(50(66)91)14-6-8-22-62/h3-5,12-13,18-21,33-34,38-45,85-86H,6-11,14-17,22-32,62-64H2,1-2H3,(H2,65,87)(H2,66,91)(H,73,88)(H,74,94)(H,75,95)(H,76,89)(H,77,100)(H,78,90)(H,79,96)(H,80,92)(H,81,93)(H,82,97)(H,83,99)(H,84,98)(H4,67,68,71)(H4,69,70,72)/t33-,34-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
MSZLERLQLSQLFE-IMFRXTJUSA-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