General Information of the Compound
| Compound ID |
CP0398970
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| Compound Name |
Aib-Val-Aib-Glu-lle-Gln-Leu-Nle-His-Gln-Har-Ala-Lys-Tyr
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| Structure |
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| Formula |
C77H129N23O19
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| Molecular Weight |
1681.021
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C77H129N23O19/c1-13-15-20-47(91-69(114)54(35-40(3)4)95-67(112)51(28-31-57(80)103)93-71(116)60(42(7)14-2)98-68(113)52(29-32-58(104)105)97-74(119)77(11,12)100-72(117)59(41(5)6)99-73(118)76(9,10)84)65(110)96-55(37-45-38-85-39-87-45)70(115)92-50(27-30-56(79)102)66(111)90-48(22-17-19-34-86-75(82)83)63(108)88-43(8)62(107)89-49(21-16-18-33-78)64(109)94-53(61(81)106)36-44-23-25-46(101)26-24-44/h23-26,38-43,47-55,59-60,101H,13-22,27-37,78,84H2,1-12H3,(H2,79,102)(H2,80,103)(H2,81,106)(H,85,87)(H,88,108)(H,89,107)(H,90,111)(H,91,114)(H,92,115)(H,93,116)(H,94,109)(H,95,112)(H,96,110)(H,97,119)(H,98,113)(H,99,118)(H,100,117)(H,104,105)(H4,82,83,86)/t42-,43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
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| InChIKey |
TXIPNELEPIRRRM-PONULDDFSA-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