General Information of the Compound
| Compound ID |
CP0526571
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,33R,36S,39R)-33-acetamido-15-(3-carbamimidamidopropyl)-36-[(4-chlorophenyl)methyl]-18-(2-methylpropyl)-21,39-bis(naphthalen-2-ylmethyl)-3,8,14,17,20,23,28,31,34,37,40,42-dodecaoxo-4,7,13,16,19,22,27,30,35,38,41,43-dodecazatricyclo[22.17.2.09,13]tritetracontane-6-carboxamide
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| Structure |
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| Formula |
C71H88ClN17O14
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| Molecular Weight |
1439.043
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCNC(=O)CNC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C71H88ClN17O14/c1-38(2)28-50-63(96)82-49(14-8-25-77-71(74)75)70(103)89-27-9-15-57(89)69(102)88-56(61(73)94)36-78-58(91)35-55-68(101)81-48(62(95)84-52(65(98)83-50)32-41-16-20-43-10-4-6-12-45(43)29-41)24-26-76-60(93)37-79-59(92)34-54(80-39(3)90)67(100)85-51(31-40-18-22-47(72)23-19-40)64(97)86-53(66(99)87-55)33-42-17-21-44-11-5-7-13-46(44)30-42/h4-7,10-13,16-23,29-30,38,48-57H,8-9,14-15,24-28,31-37H2,1-3H3,(H2,73,94)(H,76,93)(H,78,91)(H,79,92)(H,80,90)(H,81,101)(H,82,96)(H,83,98)(H,84,95)(H,85,100)(H,86,97)(H,87,99)(H,88,102)(H4,74,75,77)/t48-,49+,50-,51+,52-,53-,54-,55-,56-,57-/m1/s1
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| InChIKey |
KATQAPOSQFYHIB-PPIOQALPSA-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