General Information of the Compound
| Compound ID |
CP0449428
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| Compound Name |
2-(3-(Ser-Thi-Gly-Hyp-Pro-Arg-D-Arg-H),-2-oxo-pyrrolidin-1-yl)-3-phenyl-propionyl(Arg-OH)
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| Structure |
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| Formula |
C53H81N19O13S
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| Molecular Weight |
1224.418
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| Canonical SMILES |
N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C1=O
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| InChI |
InChI=1S/C53H81N19O13S/c54-32(12-4-17-61-51(55)56)42(76)66-33(13-5-18-62-52(57)58)47(81)70-20-7-15-38(70)49(83)72-27-30(74)24-40(72)45(79)64-26-41(75)65-36(25-31-11-8-22-86-31)43(77)69-37(28-73)44(78)67-34-16-21-71(48(34)82)39(23-29-9-2-1-3-10-29)46(80)68-35(50(84)85)14-6-19-63-53(59)60/h1-3,8-11,22,30,32-40,73-74H,4-7,12-21,23-28,54H2,(H,64,79)(H,65,75)(H,66,76)(H,67,78)(H,68,80)(H,69,77)(H,84,85)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t30?,32-,33+,34-,35+,36+,37+,38+,39+,40+/m1/s1
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| InChIKey |
OBZYZFAZWKGQKP-UJANQRMYSA-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