General Information of the Compound
| Compound ID |
CP0432964
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| Compound Name |
(CH3)2PhC(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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| Structure |
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| Formula |
C58H74N14O8
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| Molecular Weight |
1095.32
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C58H74N14O8/c1-34(2)49(55(78)67-35(3)51(74)69-48(27-41-30-61-33-65-41)56(79)72-23-15-20-42(72)31-63-45(50(59)73)24-37-16-9-7-10-17-37)71-52(75)36(4)66-53(76)46(25-38-28-62-44-22-14-13-21-43(38)44)68-54(77)47(26-40-29-60-32-64-40)70-57(80)58(5,6)39-18-11-8-12-19-39/h7-14,16-19,21-22,28-30,32-36,42,45-49,62-63H,15,20,23-27,31H2,1-6H3,(H2,59,73)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,74)(H,70,80)(H,71,75)/t35-,36+,42-,45+,46+,47+,48+,49+/m1/s1
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| InChIKey |
WFFZIWVAARGKTO-LJOUGXQPSA-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