General Information of the Compound
| Compound ID |
CP0968860
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| Compound Name |
N'-[(1S)-2-[[(1S)-1-[(2S)-2-[[(1S,2R)-1-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]butanediamide
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| Formula |
C50H72F2N12O13
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| Molecular Weight |
1087.193
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C50H72F2N12O13/c1-25(2)21-32(43(71)57-31(42(54)70)13-8-9-18-53)58-46(74)40(27(5)66)62-45(73)34-14-10-19-63(34)47(75)39(26(3)4)61-44(72)33(22-28-23-55-30-12-7-6-11-29(28)30)56-37(67)15-16-38(68)59-36-17-20-64(49(76)60-36)48-50(51,52)41(69)35(24-65)77-48/h6-7,11-12,17,20,23,25-27,31-35,39-41,48,55,65-66,69H,8-10,13-16,18-19,21-22,24,53H2,1-5H3,(H2,54,70)(H,56,67)(H,57,71)(H,58,74)(H,61,72)(H,62,73)(H,59,60,68,76)/t27-,31+,32+,33+,34+,35-,39+,40+,41-,48-/m1/s1
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| InChIKey |
DHUAZQQIMFDCLG-UAAZZGSWSA-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