General Information of the Compound
| Compound ID |
CP0421587
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| Compound Name |
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[[6-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-4-oxobutanoate
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| Structure |
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| Formula |
C78H108F2N22O20
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| Molecular Weight |
1711.852
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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| InChI |
InChI=1S/C78H108F2N22O20/c1-42(2)32-52(68(113)94-51(15-10-29-88-76(83)84)74(119)101-30-11-16-57(101)73(118)90-38-60(82)105)95-66(111)49(14-7-9-28-86-61(106)17-4-3-8-27-87-62(107)24-25-64(109)121-40-58-65(110)78(79,80)75(122-58)102-31-26-59(81)100-77(102)120)93-69(114)53(33-43-18-20-46(104)21-19-43)96-72(117)56(39-103)99-70(115)54(34-44-36-89-48-13-6-5-12-47(44)48)97-71(116)55(35-45-37-85-41-91-45)98-67(112)50-22-23-63(108)92-50/h5-6,12-13,18-21,26,31,36-37,41-42,49-58,65,75,89,103-104,110H,3-4,7-11,14-17,22-25,27-30,32-35,38-40H2,1-2H3,(H2,82,105)(H,85,91)(H,86,106)(H,87,107)(H,90,118)(H,92,108)(H,93,114)(H,94,113)(H,95,111)(H,96,117)(H,97,116)(H,98,112)(H,99,115)(H2,81,100,120)(H4,83,84,88)/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,65-,75-/m1/s1
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| InChIKey |
PWRRNOOHLCGNKZ-HCHOIUEFSA-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