General Information of the Compound
| Compound ID |
CP0878021
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| Compound Name |
Ac-(Glu-Ala-Leu-Lys)-Leu-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C67H119N19O17
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| Molecular Weight |
1462.805
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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](CC(C)C)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/C67H119N19O17/c1-12-15-21-41(58(95)81-46(26-28-52(90)91)62(99)86-54(38(9)14-3)66(103)85-53(55(70)92)37(8)13-2)78-64(101)48(33-36(6)7)83-60(97)42(22-16-18-29-68)77-59(96)44(24-20-31-74-67(71)72)80-65(102)49(34-50(69)88)84-61(98)43-23-17-19-30-73-51(89)27-25-45(76-40(11)87)57(94)75-39(10)56(93)82-47(32-35(4)5)63(100)79-43/h35-39,41-49,53-54H,12-34,68H2,1-11H3,(H2,69,88)(H2,70,92)(H,73,89)(H,75,94)(H,76,87)(H,77,96)(H,78,101)(H,79,100)(H,80,102)(H,81,95)(H,82,93)(H,83,97)(H,84,98)(H,85,103)(H,86,99)(H,90,91)(H4,71,72,74)/t37-,38-,39-,41-,42-,43-,44?,45-,46-,47-,48-,49-,53-,54-/m0/s1
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| InChIKey |
URLBJGSIMTWCCM-HDJMMPCTSA-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