General Information of the Compound
| Compound ID |
CP0398942
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| Compound Name |
Ac-(Glu-Aib-Glu-Lys)-Leu-Arg-Lys-Leu-Cha-Asp-Ile-Ile-NH2
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| Structure |
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| Formula |
C70H112N18O21
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| Molecular Weight |
1541.771
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)[C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C70H112N18O21/c1-9-37(5)56(58(72)98)87-69(109)57(38(6)10-2)88-68(108)51(35-55(96)97)86-66(106)49(33-41-19-12-11-13-20-41)84-64(104)47(31-36(3)4)82-60(100)42(21-14-16-28-71)78-59(99)44(23-18-30-76-70(73)74)80-65(105)48(32-39(7)89)83-61(101)43-22-15-17-29-75-52(91)26-24-45(77-40(8)90)62(102)85-50(34-54(94)95)67(107)81-46(63(103)79-43)25-27-53(92)93/h11-13,19-20,36-38,42-51,56-57H,9-10,14-18,21-35,71H2,1-8H3,(H2,72,98)(H,75,91)(H,77,90)(H,78,99)(H,79,103)(H,80,105)(H,81,107)(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,106)(H,87,109)(H,88,108)(H,92,93)(H,94,95)(H,96,97)(H4,73,74,76)/t37-,38-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,56-,57-/m0/s1
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| InChIKey |
RQEGEYANOYWCNX-SMEOMLDJSA-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