General Information of the Compound
| Compound ID |
CP0703822
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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-(4-carbamoylphenyl)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 |
C78H106N20O19S
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| Molecular Weight |
1659.894
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)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/C78H106N20O19S/c1-41(99)65-76(116)94-58(36-49-38-86-51-16-8-7-15-50(49)51)73(113)90-53(24-26-61(80)102)69(109)95-60(40-118-32-28-55(88-43(3)101)70(110)89-54(71(111)97-65)25-27-62(81)103)74(114)91-56(34-44-18-22-47(23-19-44)66(84)106)72(112)92-57(35-45-20-21-46-13-5-6-14-48(46)33-45)75(115)98-78(4,29-10-11-30-79)77(117)96-52(17-9-12-31-85-42(2)100)68(108)93-59(37-63(82)104)67(107)87-39-64(83)105/h5-8,13-16,18-23,33,38,41,52-60,65,86,99H,9-12,17,24-32,34-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,85,100)(H,87,107)(H,88,101)(H,89,110)(H,90,113)(H,91,114)(H,92,112)(H,93,108)(H,94,116)(H,95,109)(H,96,117)(H,97,111)(H,98,115)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,78+/m1/s1
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| InChIKey |
IBFBPLQZCMGUAS-IKQGVOONSA-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