General Information of the Compound
| Compound ID |
CP0955875
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| Compound Name |
N'-[(1S)-5-amino-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]pentyl]-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 |
C51H74F2N12O12S
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| Molecular Weight |
1117.288
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C51H74F2N12O12S/c1-27(2)23-35(60-44(71)32(13-8-9-19-54)57-39(67)15-16-40(68)61-38-17-21-65(50(76)62-38)49-51(52,53)42(69)37(26-66)77-49)48(75)64-20-10-14-36(64)46(73)63-41(28(3)4)47(74)58-33(18-22-78-5)45(72)59-34(43(55)70)24-29-25-56-31-12-7-6-11-30(29)31/h6-7,11-12,17,21,25,27-28,32-37,41-42,49,56,66,69H,8-10,13-16,18-20,22-24,26,54H2,1-5H3,(H2,55,70)(H,57,67)(H,58,74)(H,59,72)(H,60,71)(H,63,73)(H,61,62,68,76)/t32-,33-,34-,35-,36-,37+,41-,42+,49+/m0/s1
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| InChIKey |
FREPDJDTHCTIBT-VFRAUONQSA-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