General Information of the Compound
| Compound ID |
CP0453069
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| Compound Name |
Ac-Phe-[Orn-Pro-cha-Trp-Cit]
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| Structure |
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| Formula |
C47H64N10O8
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| Molecular Weight |
897.091
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
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| InChI |
InChI=1S/C47H64N10O8/c1-29(58)52-37(25-30-13-4-2-5-14-30)42(60)54-36-20-11-22-49-41(59)35(19-10-23-50-47(48)65)53-44(62)39(27-32-28-51-34-18-9-8-17-33(32)34)55-43(61)38(26-31-15-6-3-7-16-31)56-45(63)40-21-12-24-57(40)46(36)64/h2,4-5,8-9,13-14,17-18,28,31,35-40,51H,3,6-7,10-12,15-16,19-27H2,1H3,(H,49,59)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H,56,63)(H3,48,50,65)/t35-,36-,37-,38+,39-,40-/m0/s1
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| InChIKey |
NIQYJCLSMRFCFM-HPSWDUTRSA-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