General Information of the Compound
| Compound ID |
CP0406764
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| Compound Name |
3-CF3PhCH2CH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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| Structure |
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| Formula |
C58H71F3N14O8
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| Molecular Weight |
1149.29
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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)CCc1cccc(c1)C(F)(F)F)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/C58H71F3N14O8/c1-33(2)50(56(82)70-34(3)52(78)73-48(26-41-29-64-32-68-41)57(83)75-21-11-16-42(75)30-66-45(51(62)77)23-36-12-6-5-7-13-36)74-53(79)35(4)69-54(80)46(24-38-27-65-44-18-9-8-17-43(38)44)72-55(81)47(25-40-28-63-31-67-40)71-49(76)20-19-37-14-10-15-39(22-37)58(59,60)61/h5-10,12-15,17-18,22,27-29,31-35,42,45-48,50,65-66H,11,16,19-21,23-26,30H2,1-4H3,(H2,62,77)(H,63,67)(H,64,68)(H,69,80)(H,70,82)(H,71,76)(H,72,81)(H,73,78)(H,74,79)/t34-,35+,42-,45+,46+,47+,48+,50+/m1/s1
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| InChIKey |
SWFYCOJFYNBEOD-XUTJKUKESA-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