General Information of the Compound
| Compound ID |
CP0463151
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| Compound Name |
(CH3)2PhCCH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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| Structure |
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| Formula |
C59H76N14O8
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| Molecular Weight |
1109.347
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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)CC(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/C59H76N14O8/c1-35(2)51(57(80)68-36(3)53(76)71-49(27-42-31-62-34-66-42)58(81)73-23-15-20-43(73)32-64-46(52(60)75)24-38-16-9-7-10-17-38)72-54(77)37(4)67-55(78)47(25-39-29-63-45-22-14-13-21-44(39)45)70-56(79)48(26-41-30-61-33-65-41)69-50(74)28-59(5,6)40-18-11-8-12-19-40/h7-14,16-19,21-22,29-31,33-37,43,46-49,51,63-64H,15,20,23-28,32H2,1-6H3,(H2,60,75)(H,61,65)(H,62,66)(H,67,78)(H,68,80)(H,69,74)(H,70,79)(H,71,76)(H,72,77)/t36-,37+,43-,46+,47+,48+,49+,51+/m1/s1
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| InChIKey |
GTMCUXOCPBEAHY-UZACSEKYSA-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