General Information of the Compound
| Compound ID |
CP0919157
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| Compound Name |
Ac-(Glu-Ala-Phe-Lys)-Leu-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C70H117N19O17
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| Molecular Weight |
1496.822
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
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| InChI |
InChI=1S/C70H117N19O17/c1-10-13-24-44(61(98)84-49(29-31-55(93)94)65(102)89-57(40(7)12-3)69(106)88-56(58(73)95)39(6)11-2)81-66(103)50(35-38(4)5)86-63(100)45(25-17-19-32-71)80-62(99)47(27-21-34-77-70(74)75)83-68(105)52(37-53(72)91)87-64(101)46-26-18-20-33-76-54(92)30-28-48(79-42(9)90)60(97)78-41(8)59(96)85-51(67(104)82-46)36-43-22-15-14-16-23-43/h14-16,22-23,38-41,44-52,56-57H,10-13,17-21,24-37,71H2,1-9H3,(H2,72,91)(H2,73,95)(H,76,92)(H,78,97)(H,79,90)(H,80,99)(H,81,103)(H,82,104)(H,83,105)(H,84,98)(H,85,96)(H,86,100)(H,87,101)(H,88,106)(H,89,102)(H,93,94)(H4,74,75,77)/t39-,40-,41+,44-,45-,46-,47?,48+,49-,50-,51-,52-,56-,57-/m0/s1
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| InChIKey |
UQKVXZKEEORHHB-YEKWDVRUSA-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