General Information of the Compound
| Compound ID |
CP0962578
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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-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-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 |
C82H108N20O20S2
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| Molecular Weight |
1758.02
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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](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C82H108N20O20S2/c1-43(2)69(101-77(116)61(32-50-36-88-56-20-12-10-18-54(50)56)97-76(115)63(34-68(108)109)94-72(111)44(3)91-79(118)64(40-123)92-46(5)104)81(120)100-65(41-124)80(119)95-59(30-48-22-24-52(105)25-23-48)74(113)96-60(31-49-35-87-55-19-11-9-17-53(49)55)75(114)98-62(33-51-37-85-42-90-51)78(117)102-70(45(4)103)82(121)99-58(29-47-15-7-6-8-16-47)73(112)89-38-66(106)86-27-28-122-39-67(107)93-57(71(84)110)21-13-14-26-83/h6-12,15-20,22-25,35-37,42-45,57-65,69-70,87-88,103,105,123-124H,13-14,21,26-34,38-41,83H2,1-5H3,(H2,84,110)(H,85,90)(H,86,106)(H,89,112)(H,91,118)(H,92,104)(H,93,107)(H,94,111)(H,95,119)(H,96,113)(H,97,115)(H,98,114)(H,99,121)(H,100,120)(H,101,116)(H,102,117)(H,108,109)/t44-,45+,57+,58-,59-,60-,61-,62+,63-,64-,65-,69-,70-/m0/s1
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| InChIKey |
PGLQGHGQPGZZBM-DDEXBSELSA-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