General Information of the Compound
| Compound ID |
CP0745036
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C83H112N18O18S2
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| Molecular Weight |
1714.051
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)C(C)C
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| InChI |
InChI=1S/C83H112N18O18S2/c1-45(2)70(82(118)98-60(36-49-18-8-7-9-19-49)74(110)89-42-68(105)87-35-32-67(104)92-58(72(86)108)26-14-15-33-84)100-75(111)59(27-17-34-85)93-77(113)62(38-52-22-16-21-51-20-10-11-23-55(51)52)96-76(112)61(37-50-28-30-54(103)31-29-50)95-81(117)66(44-121)99-83(119)71(46(3)4)101-79(115)63(39-53-41-88-57-25-13-12-24-56(53)57)97-78(114)64(40-69(106)107)94-73(109)47(5)90-80(116)65(43-120)91-48(6)102/h7-13,16,18-25,28-31,41,45-47,58-66,70-71,88,103,120-121H,14-15,17,26-27,32-40,42-44,84-85H2,1-6H3,(H2,86,108)(H,87,105)(H,89,110)(H,90,116)(H,91,102)(H,92,104)(H,93,113)(H,94,109)(H,95,117)(H,96,112)(H,97,114)(H,98,118)(H,99,119)(H,100,111)(H,101,115)(H,106,107)/t47-,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-/m0/s1
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| InChIKey |
FSVAZTJDHDBWGE-VMASKTGBSA-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