General Information of the Compound
| Compound ID |
CP0568778
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C71H113N19O15
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| Molecular Weight |
1472.803
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C71H113N19O15/c1-42(2)35-54(63(73)98)89-68(103)55(36-43(3)4)87-62(97)41-82-64(99)44(5)83-65(100)45(6)84-67(102)53(22-18-34-79-71(74)75)86-61(96)40-81-60(95)25-12-16-32-77-58(93)23-11-15-31-76-59(94)24-13-17-33-78-66(101)52(21-10-14-30-72)88-69(104)56(37-47-26-28-49(92)29-27-47)90-70(105)57(85-46(7)91)38-48-39-80-51-20-9-8-19-50(48)51/h8-9,19-20,26-29,39,42-45,52-57,80,92H,10-18,21-25,30-38,40-41,72H2,1-7H3,(H2,73,98)(H,76,94)(H,77,93)(H,78,101)(H,81,95)(H,82,99)(H,83,100)(H,84,102)(H,85,91)(H,86,96)(H,87,97)(H,88,104)(H,89,103)(H,90,105)(H4,74,75,79)/t44-,45-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
NGDFEYOVAILVDZ-DFMIAAMVSA-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