General Information of the Compound
| Compound ID |
CP0577697
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| Compound Name |
methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phosphonooxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C34H59N8O14PS
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| Molecular Weight |
866.929
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)[C@@H](C)OP(O)(O)=O
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| InChI |
InChI=1S/C34H59N8O14PS/c1-18(2)16-23(34(51)55-4)39-32(49)25-9-7-14-42(25)33(50)27(19(3)56-57(52,53)54)41-31(48)24(17-43)40-29(46)21(10-11-26(35)44)37-30(47)22(12-15-58-5)38-28(45)20-8-6-13-36-20/h18-25,27,36,43H,6-17H2,1-5H3,(H2,35,44)(H,37,47)(H,38,45)(H,39,49)(H,40,46)(H,41,48)(H2,52,53,54)/t19-,20+,21+,22+,23+,24+,25+,27+/m1/s1
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| InChIKey |
BOSAPELIHBBTDT-WOWOAPDMSA-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