General Information of the Compound
| Compound ID |
CP0873154
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| Compound Name |
H-asp-cyclo[cys-phe-trp-orn-tyr-cys]-val-OH
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| Structure |
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| Formula |
C49H62N10O12S2
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| Molecular Weight |
1047.227
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
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| InChI |
InChI=1S/C49H62N10O12S2/c1-26(2)41(49(70)71)59-48(69)39-25-73-72-24-38(57-42(63)32(51)22-40(61)62)47(68)55-35(19-27-9-4-3-5-10-27)44(65)56-37(21-29-23-52-33-12-7-6-11-31(29)33)46(67)53-34(13-8-18-50)43(64)54-36(45(66)58-39)20-28-14-16-30(60)17-15-28/h3-7,9-12,14-17,23,26,32,34-39,41,52,60H,8,13,18-22,24-25,50-51H2,1-2H3,(H,53,67)(H,54,64)(H,55,68)(H,56,65)(H,57,63)(H,58,66)(H,59,69)(H,61,62)(H,70,71)/t32-,34-,35-,36-,37-,38+,39-,41-/m0/s1
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| InChIKey |
RULUWBKLLNAQIL-CKJQSHBDSA-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