General Information of the Compound
| Compound ID |
CP0960287
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| Compound Name |
(4S)-4-[[(2S)-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C80H112N18O20S2
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| Molecular Weight |
1710.016
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C80H112N18O20S2/c1-40(2)18-25-52(68(107)89-55(28-31-63(104)105)69(108)94-59(38-62(84)103)72(111)87-41(3)67(85)106)90-73(112)57(36-45-19-22-46-14-10-11-15-47(46)34-45)93-74(113)56(35-44-20-23-49(24-21-44)118-33-32-81)96-78(117)66(80(8,9)120)98-71(110)54(27-30-61(83)102)91-75(114)58(37-48-39-86-51-17-13-12-16-50(48)51)95-76(115)64(42(4)99)97-70(109)53(26-29-60(82)101)92-77(116)65(79(6,7)119)88-43(5)100/h10-17,19-24,34,39-42,52-59,64-66,86,99,119-120H,18,25-33,35-38,81H2,1-9H3,(H2,82,101)(H2,83,102)(H2,84,103)(H2,85,106)(H,87,111)(H,88,100)(H,89,107)(H,90,112)(H,91,114)(H,92,116)(H,93,113)(H,94,108)(H,95,115)(H,96,117)(H,97,109)(H,98,110)(H,104,105)/t41-,42+,52-,53-,54-,55-,56-,57-,58-,59-,64-,65+,66+/m0/s1
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| InChIKey |
ZPPUYCSBRLMDFR-GGAWAMMUSA-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