General Information of the Compound
| Compound ID |
CP0713274
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| Compound Name |
(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-2,2-dimethyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C80H111N19O19S
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| Molecular Weight |
1674.949
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC2(C)C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C80H111N19O19S/c1-43(100)66-76(115)94-60(39-50-41-87-53-19-11-10-18-52(50)53)74(113)91-56(28-30-63(83)104)72(111)98-67(79(4,5)119-35-31-57(89-45(3)102)70(109)90-55(71(110)97-66)27-29-62(82)103)77(116)95-58(37-46-22-25-51(118-7)26-23-46)73(112)92-59(38-47-21-24-48-16-8-9-17-49(48)36-47)75(114)99-80(6,32-13-14-33-81)78(117)96-54(20-12-15-34-86-44(2)101)69(108)93-61(40-64(84)105)68(107)88-42-65(85)106/h8-11,16-19,21-26,36,41,43,54-61,66-67,87,100H,12-15,20,27-35,37-40,42,81H2,1-7H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,88,107)(H,89,102)(H,90,109)(H,91,113)(H,92,112)(H,93,108)(H,94,115)(H,95,116)(H,96,117)(H,97,110)(H,98,111)(H,99,114)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67-,80+/m1/s1
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| InChIKey |
URIZIRZVFHUBKU-DGGQNWKXSA-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