General Information of the Compound
| Compound ID |
CP0958754
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| Compound Name |
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C76H102N18O21S2
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| Molecular Weight |
1667.891
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
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| InChI |
InChI=1S/C76H102N18O21S2/c1-36(95)59(92-68(109)53(34-57(80)100)90-71(112)60(75(5,6)116)83-37(2)96)70(111)88-51(31-42-35-82-45-17-13-12-16-44(42)45)66(107)84-46(24-26-54(77)97)64(105)93-61(76(7,8)117)72(113)89-49(29-38-19-22-43(115-9)23-20-38)65(106)86-50(30-39-18-21-40-14-10-11-15-41(40)28-39)69(110)94-74(3,4)73(114)91-47(25-27-58(101)102)63(104)87-52(33-56(79)99)67(108)85-48(62(81)103)32-55(78)98/h10-23,28,35-36,46-53,59-61,82,95,116-117H,24-27,29-34H2,1-9H3,(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,103)(H,83,96)(H,84,107)(H,85,108)(H,86,106)(H,87,104)(H,88,111)(H,89,113)(H,90,112)(H,91,114)(H,92,109)(H,93,105)(H,94,110)(H,101,102)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,59+,60-,61-/m1/s1
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| InChIKey |
QFZSTMSVHQAALF-FBZZCQQVSA-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