General Information of the Compound
| Compound ID |
CP0849681
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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]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C78H109N19O20S2
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| Molecular Weight |
1696.977
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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@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C78H109N19O20S2/c1-40(98)62(95-70(111)56(37-59(83)102)93-73(114)63(76(3,4)118)87-41(2)99)72(113)91-54(35-46-38-85-49-17-11-10-16-48(46)49)69(110)88-50(24-26-57(81)100)67(108)96-64(77(5,6)119)74(115)92-52(33-42-19-22-47(23-20-42)117-31-30-80)68(109)89-53(34-43-18-21-44-14-8-9-15-45(44)32-43)71(112)97-78(7,28-12-13-29-79)75(116)94-51(25-27-61(104)105)66(107)90-55(36-58(82)101)65(106)86-39-60(84)103/h8-11,14-23,32,38,40,50-56,62-64,85,98,118-119H,12-13,24-31,33-37,39,79-80H2,1-7H3,(H2,81,100)(H2,82,101)(H2,83,102)(H2,84,103)(H,86,106)(H,87,99)(H,88,110)(H,89,109)(H,90,107)(H,91,113)(H,92,115)(H,93,114)(H,94,116)(H,95,111)(H,96,108)(H,97,112)(H,104,105)/t40-,50+,51+,52+,53+,54+,55+,56+,62+,63-,64-,78+/m1/s1
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| InChIKey |
JRRYVYSSEFLHNX-OECBGXFDSA-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