General Information of the Compound
| Compound ID |
CP0941583
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| Compound Name |
Glu-Thr-Pro-Asp-Cys-Ala-Trp-Lys-Tyr-Cys-Val
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| Structure |
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| Formula |
C58H83N13O18S2
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| Molecular Weight |
1314.509
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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](C)NC(=O)[C@H](CS)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/C58H83N13O18S2/c1-28(2)46(58(88)89)69-55(85)42(27-91)68-51(81)38(22-31-14-16-33(73)17-15-31)65-50(80)37(12-7-8-20-59)63-52(82)39(23-32-25-61-36-11-6-5-10-34(32)36)64-48(78)29(3)62-54(84)41(26-90)67-53(83)40(24-45(76)77)66-56(86)43-13-9-21-71(43)57(87)47(30(4)72)70-49(79)35(60)18-19-44(74)75/h5-6,10-11,14-17,25,28-30,35,37-43,46-47,61,72-73,90-91H,7-9,12-13,18-24,26-27,59-60H2,1-4H3,(H,62,84)(H,63,82)(H,64,78)(H,65,80)(H,66,86)(H,67,83)(H,68,81)(H,69,85)(H,70,79)(H,74,75)(H,76,77)(H,88,89)/t29-,30+,35-,37-,38-,39-,40-,41-,42-,43+,46-,47-/m0/s1
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| InChIKey |
UIALOLRKBCSCLQ-QTPONEOVSA-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