General Information of the Compound
| Compound ID |
CP0451264
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| Compound Name |
2-aminoPhCH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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| Structure |
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| Formula |
C56H71N15O8
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| Molecular Weight |
1082.281
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C56H71N15O8/c1-32(2)49(55(78)66-33(3)51(74)69-47(25-39-28-60-31-64-39)56(79)71-20-12-16-40(71)29-62-44(50(58)73)21-35-13-6-5-7-14-35)70-52(75)34(4)65-53(76)45(22-37-26-61-43-19-11-9-17-41(37)43)68-54(77)46(24-38-27-59-30-63-38)67-48(72)23-36-15-8-10-18-42(36)57/h5-11,13-15,17-19,26-28,30-34,40,44-47,49,61-62H,12,16,20-25,29,57H2,1-4H3,(H2,58,73)(H,59,63)(H,60,64)(H,65,76)(H,66,78)(H,67,72)(H,68,77)(H,69,74)(H,70,75)/t33-,34+,40-,44+,45+,46+,47+,49+/m1/s1
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| InChIKey |
AURTUBUPDMMPRJ-HNHGRBGCSA-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