General Information of the Compound
| Compound ID |
CP0703815
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[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]-2-methylpropanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C82H116N20O20S2
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| Molecular Weight |
1766.084
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C82H116N20O20S2/c1-42(103)65(100-70(112)55(28-31-62(85)107)94-77(119)66(81(6,7)123)91-44(3)105)76(118)97-59(39-49-41-90-52-19-13-12-18-51(49)52)73(115)93-56(29-32-63(86)108)71(113)101-67(82(8,9)124)78(120)98-57(37-45-22-25-50(26-23-45)122-35-33-83)72(114)95-58(38-46-21-24-47-16-10-11-17-48(47)36-46)75(117)102-80(4,5)79(121)99-54(20-14-15-34-89-43(2)104)69(111)96-60(40-64(87)109)74(116)92-53(68(88)110)27-30-61(84)106/h10-13,16-19,21-26,36,41-42,53-60,65-67,90,103,123-124H,14-15,20,27-35,37-40,83H2,1-9H3,(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H2,88,110)(H,89,104)(H,91,105)(H,92,116)(H,93,115)(H,94,119)(H,95,114)(H,96,111)(H,97,118)(H,98,120)(H,99,121)(H,100,112)(H,101,113)(H,102,117)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,65+,66-,67-/m1/s1
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| InChIKey |
YVNMXPBZTCKXSZ-ZCRCKUKRSA-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