General Information of the Compound
| Compound ID |
CP0921598
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| Compound Name |
Glu-Thr-Pro-Asp-Ala-Phe-Trp-Lys-Tyr-Cys-Val
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| Structure |
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| Formula |
C64H87N13O18S
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| Molecular Weight |
1358.54
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
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| InChI |
InChI=1S/C64H87N13O18S/c1-33(2)52(64(94)95)75-61(91)48(32-96)74-59(89)45(28-37-19-21-39(79)22-20-37)71-56(86)43(17-10-11-25-65)69-60(90)46(29-38-31-67-42-16-9-8-15-40(38)42)72-58(88)44(27-36-13-6-5-7-14-36)70-54(84)34(3)68-57(87)47(30-51(82)83)73-62(92)49-18-12-26-77(49)63(93)53(35(4)78)76-55(85)41(66)23-24-50(80)81/h5-9,13-16,19-22,31,33-35,41,43-49,52-53,67,78-79,96H,10-12,17-18,23-30,32,65-66H2,1-4H3,(H,68,87)(H,69,90)(H,70,84)(H,71,86)(H,72,88)(H,73,92)(H,74,89)(H,75,91)(H,76,85)(H,80,81)(H,82,83)(H,94,95)/t34-,35+,41-,43-,44-,45-,46-,47-,48-,49+,52-,53-/m0/s1
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| InChIKey |
XHEDRWROHUJYPC-AGWDCCCPSA-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