General Information of the Compound
| Compound ID |
CP0119352
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| Compound Name |
(10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid
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| Structure |
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| Formula |
C74H94N18O14
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| Molecular Weight |
1459.678
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn(nn3)[C@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=O)CCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O
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| InChI |
InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
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| InChIKey |
LKZUGDULMRPQJR-PZOHCTHGSA-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