General Information of the Compound
| Compound ID |
CP0967496
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| Compound Name |
Ac-(Glu-Ala-His-Lys)-Leu-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C69H120N20O16
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| Molecular Weight |
1485.843
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)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/C69H120N20O16/c1-12-15-21-44(60(97)84-49(26-28-54(92)93)64(101)89-56(40(9)14-3)68(105)88-55(57(71)94)39(8)13-2)81-65(102)50(32-37(4)5)86-62(99)45(22-16-18-29-70)80-61(98)47(24-20-31-76-69(72)73)83-66(103)51(33-38(6)7)87-63(100)46-23-17-19-30-75-53(91)27-25-48(79-42(11)90)59(96)78-41(10)58(95)85-52(67(104)82-46)34-43-35-74-36-77-43/h35-41,44-52,55-56H,12-34,70H2,1-11H3,(H2,71,94)(H,74,77)(H,75,91)(H,78,96)(H,79,90)(H,80,98)(H,81,102)(H,82,104)(H,83,103)(H,84,97)(H,85,95)(H,86,99)(H,87,100)(H,88,105)(H,89,101)(H,92,93)(H4,72,73,76)/t39-,40-,41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
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| InChIKey |
ZPUQQDZMWHPVFD-GZEJBKQBSA-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