General Information of the Compound
| Compound ID |
CP0249134
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| Compound Name |
(2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid
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| Structure |
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| Formula |
C64H80N16O12
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| Molecular Weight |
1265.444
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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](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
BCYVAJKIAWNFPS-WBVBMDTLSA-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