General Information of the Compound
| Compound ID |
CP0935670
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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]-5-amino-5-oxopentanoyl]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 |
C77H104N18O21S2
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| Molecular Weight |
1681.918
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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](CCC(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/C77H104N18O21S2/c1-37(96)60(93-65(106)47(24-27-55(78)98)86-72(113)61(76(5,6)117)84-38(2)97)71(112)90-53(33-43-36-83-46-17-13-12-16-45(43)46)68(109)85-48(25-28-56(79)99)66(107)94-62(77(7,8)118)73(114)91-51(31-39-19-22-44(116-9)23-20-39)67(108)88-52(32-40-18-21-41-14-10-11-15-42(41)30-40)70(111)95-75(3,4)74(115)92-49(26-29-59(102)103)64(105)89-54(35-58(81)101)69(110)87-50(63(82)104)34-57(80)100/h10-23,30,36-37,47-54,60-62,83,96,117-118H,24-29,31-35H2,1-9H3,(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,104)(H,84,97)(H,85,109)(H,86,113)(H,87,110)(H,88,108)(H,89,105)(H,90,112)(H,91,114)(H,92,115)(H,93,106)(H,94,107)(H,95,111)(H,102,103)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,60+,61-,62-/m1/s1
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| InChIKey |
VDPPIYYYJPMZRS-VNZCPCPBSA-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