General Information of the Compound
| Compound ID |
CP0846132
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| Compound Name |
Ac-(Glu-Ala-His-Lys)-Gln-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C68H117N21O17
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| Molecular Weight |
1500.814
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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](CCC(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](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/C68H117N21O17/c1-10-13-19-42(59(98)85-48(25-28-53(93)94)64(103)89-55(38(7)12-3)67(106)88-54(56(71)95)37(6)11-2)82-65(104)49(32-36(4)5)87-62(101)43(20-14-16-29-69)80-61(100)45(22-18-31-76-68(72)73)81-63(102)47(23-26-51(70)91)84-60(99)44-21-15-17-30-75-52(92)27-24-46(79-40(9)90)58(97)78-39(8)57(96)86-50(66(105)83-44)33-41-34-74-35-77-41/h34-39,42-50,54-55H,10-33,69H2,1-9H3,(H2,70,91)(H2,71,95)(H,74,77)(H,75,92)(H,78,97)(H,79,90)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,98)(H,86,96)(H,87,101)(H,88,106)(H,89,103)(H,93,94)(H4,72,73,76)/t37-,38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1
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| InChIKey |
IOIFTHHBKWXARJ-QBCIHCDDSA-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