General Information of the Compound
| Compound ID |
CP0967031
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| Compound Name |
(2S)-2-[[2-[2-[2-[[(2S)-1-[2-[[(2S)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]-4-amino-pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide
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| Structure |
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| Formula |
C69H109N21O19S2
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| Molecular Weight |
1600.893
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=O)[C@@H]1CC(N)CN1C(=O)CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)[C@@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C69H109N21O19S2/c1-37(2)22-48(65(103)84-46(60(72)98)16-21-110-9)85-66(104)50(25-43-27-73-35-78-43)82-55(94)28-76-69(107)59(38(3)4)88-61(99)39(5)80-64(102)49(23-41-26-75-45-13-11-10-12-44(41)45)86-63(101)47(14-15-54(71)93)81-57(96)33-109-20-19-108-18-17-74-68(106)53-24-42(70)30-90(53)58(97)29-77-62(100)52(34-111-36-79-40(6)92)87-67(105)51(32-91)83-56(95)31-89(7)8/h10-13,26-27,35,37-39,42,46-53,59,75,91H,14-25,28-34,36,70H2,1-9H3,(H2,71,93)(H2,72,98)(H,73,78)(H,74,106)(H,76,107)(H,77,100)(H,79,92)(H,80,102)(H,81,96)(H,82,94)(H,83,95)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,99)/t39-,42?,46-,47-,48-,49-,50-,51+,52+,53-,59-/m0/s1
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| InChIKey |
OJZQOBYYVRQUSE-GNZCTUSASA-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