General Information of the Compound
| Compound ID |
CP0969171
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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]-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-(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 |
C79H110N18O20S2
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| Molecular Weight |
1695.989
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CC(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/C79H110N18O20S2/c1-39(2)18-25-51(67(106)88-53(27-29-62(103)104)68(107)92-57(36-60(82)101)70(109)86-40(3)66(84)105)89-71(110)55(34-44-19-22-45-14-10-11-15-46(45)32-44)91-72(111)54(33-43-20-23-48(24-21-43)117-31-30-80)94-77(116)65(79(8,9)119)97-69(108)52(26-28-59(81)100)90-73(112)56(35-47-38-85-50-17-13-12-16-49(47)50)93-75(114)63(41(4)98)96-74(113)58(37-61(83)102)95-76(115)64(78(6,7)118)87-42(5)99/h10-17,19-24,32,38-41,51-58,63-65,85,98,118-119H,18,25-31,33-37,80H2,1-9H3,(H2,81,100)(H2,82,101)(H2,83,102)(H2,84,105)(H,86,109)(H,87,99)(H,88,106)(H,89,110)(H,90,112)(H,91,111)(H,92,107)(H,93,114)(H,94,116)(H,95,115)(H,96,113)(H,97,108)(H,103,104)/t40-,41+,51-,52-,53-,54-,55-,56-,57-,58-,63-,64+,65+/m0/s1
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| InChIKey |
ZEDZCXTVOCATMH-LHQNYINFSA-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