General Information of the Compound
| Compound ID |
CP0874400
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| Compound Name |
Ac-(Glu-Dap-His-Lys)-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C67H116N22O17
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| Molecular Weight |
1501.802
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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(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](CN)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/C67H116N22O17/c1-9-12-18-40(56(96)83-45(23-25-52(93)94)61(101)89-54(37(7)11-3)66(106)88-53(55(71)95)36(6)10-2)80-62(102)46(29-35(4)5)84-58(98)41(19-13-15-26-68)79-57(97)43(21-17-28-76-67(72)73)82-64(104)48(31-50(70)91)86-59(99)42-20-14-16-27-75-51(92)24-22-44(78-38(8)90)60(100)87-49(32-69)65(105)85-47(63(103)81-42)30-39-33-74-34-77-39/h33-37,40-49,53-54H,9-32,68-69H2,1-8H3,(H2,70,91)(H2,71,95)(H,74,77)(H,75,92)(H,78,90)(H,79,97)(H,80,102)(H,81,103)(H,82,104)(H,83,96)(H,84,98)(H,85,105)(H,86,99)(H,87,100)(H,88,106)(H,89,101)(H,93,94)(H4,72,73,76)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/m0/s1
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| InChIKey |
KCIJCCKOYZBRBJ-NUYVNKJPSA-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