General Information of the Compound
| Compound ID |
CP0372164
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| Compound Name |
Ac-Tyr-Val-Nle-Gly-His-DPhe-cis-Xaa-Trp-Asp-Arg-Phe-Gly-NH2
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| Structure |
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| Formula |
C77H102N22O16
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| Molecular Weight |
1591.801
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)N=C(N)N
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| InChI |
InChI=1S/C77H102N22O16/c1-5-6-21-53(93-74(114)65(42(2)3)98-72(112)56(89-43(4)100)30-46-24-26-50(101)27-25-46)66(106)87-39-63(103)91-58(33-48-37-83-41-88-48)70(110)97-60(31-45-18-11-8-12-19-45)75(115)99-40-49(90-77(81)82)34-61(99)73(113)96-57(32-47-36-85-52-22-14-13-20-51(47)52)69(109)95-59(35-64(104)105)71(111)92-54(23-15-28-84-76(79)80)68(108)94-55(67(107)86-38-62(78)102)29-44-16-9-7-10-17-44/h7-14,16-20,22,24-27,36-37,41-42,49,53-61,65,85,101H,5-6,15,21,23,28-35,38-40H2,1-4H3,(H2,78,102)(H,83,88)(H,86,107)(H,87,106)(H,89,100)(H,91,103)(H,92,111)(H,93,114)(H,94,108)(H,95,109)(H,96,113)(H,97,110)(H,98,112)(H,104,105)(H4,79,80,84)(H4,81,82,90)/t49-,53-,54-,55-,56-,57-,58-,59-,60+,61-,65-/m0/s1
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| InChIKey |
ZRHXLSSEARQJOU-RWMGUQEESA-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