General Information of the Compound
| Compound ID |
CP0703823
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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)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-amino-2-methylpentanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C80H105N19O18S
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| Molecular Weight |
1652.902
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C80H105N19O18S/c1-43(100)68-78(116)95-61(38-52-40-87-54-19-10-9-18-53(52)54)75(113)91-56(25-27-64(82)103)71(109)96-63(42-118-33-29-58(89-45(3)102)72(110)90-57(73(111)98-68)26-28-65(83)104)76(114)92-59(36-46-21-23-48-14-5-7-16-50(48)34-46)74(112)93-60(37-47-22-24-49-15-6-8-17-51(49)35-47)77(115)99-80(4,30-13-31-81)79(117)97-55(20-11-12-32-86-44(2)101)70(108)94-62(39-66(84)105)69(107)88-41-67(85)106/h5-10,14-19,21-24,34-35,40,43,55-63,68,87,100H,11-13,20,25-33,36-39,41-42,81H2,1-4H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,88,107)(H,89,102)(H,90,110)(H,91,113)(H,92,114)(H,93,112)(H,94,108)(H,95,116)(H,96,109)(H,97,117)(H,98,111)(H,99,115)/t43-,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+,80+/m1/s1
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| InChIKey |
UPGOGTJQXALLBY-WGYREDDHSA-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