General Information of the Compound
| Compound ID |
CP0850915
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| Compound Name |
(2S)-2-[[2-[[2-[2-[2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-1-(aminomethyl)-2-oxo-ethyl]amino]ethoxy]ethoxy]acetyl]amino]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 |
C69H110N22O20S2
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| Molecular Weight |
1631.907
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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)CNC(=O)COCCOCCNC(CN)C(=O)NC(=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/C69H110N22O20S2/c1-37(2)22-47(65(105)85-45(60(72)100)16-21-112-9)86-66(106)49(24-42-27-73-35-79-42)83-55(96)29-78-69(109)59(38(3)4)90-61(101)39(5)81-64(104)48(23-41-26-75-44-13-11-10-12-43(41)44)87-63(103)46(14-15-53(71)94)82-54(95)28-76-58(99)33-111-20-19-110-18-17-74-50(25-70)67(107)89-56(97)30-77-62(102)52(34-113-36-80-40(6)93)88-68(108)51(32-92)84-57(98)31-91(7)8/h10-13,26-27,35,37-39,45-52,59,74-75,92H,14-25,28-34,36,70H2,1-9H3,(H2,71,94)(H2,72,100)(H,73,79)(H,76,99)(H,77,102)(H,78,109)(H,80,93)(H,81,104)(H,82,95)(H,83,96)(H,84,98)(H,85,105)(H,86,106)(H,87,103)(H,88,108)(H,90,101)(H,89,97,107)/t39-,45-,46-,47-,48-,49-,50?,51-,52-,59-/m0/s1
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| InChIKey |
XZRXFPLEBJTPIZ-CDNKSBOXSA-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