General Information of the Compound
| Compound ID |
CP0384471
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| Compound Name |
5-[((S)-3-{3-[5-tert-Butoxycarbonylamino-3,7-bis-(2-{(S)-1-carboxy-3-[(2,4-dicarboxy-butyl)-hydroxy-phosphinoyl]-propylcarbamoyl}-ethyl)-adamantan-1-yl]-propionylamino}-3-carboxy-propyl)-hydroxy-phosphinoyl]-4-carboxy-pentanoic acid
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| Structure |
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| Formula |
C54H85N4O29P3
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| Molecular Weight |
1347.195
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| Canonical SMILES |
CC(C)(C)OC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(O)(=O)CC(CCC(O)=O)C(O)=O)C(O)=O)CC(CCC(=O)N[C@@H](CCP(O)(=O)CC(CCC(O)=O)C(O)=O)C(O)=O)(CC(CCC(=O)N[C@@H](CCP(O)(=O)CC(CCC(O)=O)C(O)=O)C(O)=O)(C3)C1)C2
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| InChI |
InChI=1S/C54H85N4O29P3/c1-50(2,3)87-49(80)58-54-28-51(16-10-37(59)55-34(46(74)75)13-19-88(81,82)22-31(43(68)69)4-7-40(62)63)25-52(29-54,17-11-38(60)56-35(47(76)77)14-20-89(83,84)23-32(44(70)71)5-8-41(64)65)27-53(26-51,30-54)18-12-39(61)57-36(48(78)79)15-21-90(85,86)24-33(45(72)73)6-9-42(66)67/h31-36H,4-30H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,58,80)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,81,82)(H,83,84)(H,85,86)/t31?,32?,33?,34-,35-,36-,51?,52?,53?,54?/m0/s1
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| InChIKey |
RJGQWQPBVRGEAH-NDAKHDILSA-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
Protein ID: PT02647, Glutamate carboxypeptidase 2
Cell-based Assay