General Information of the Compound
| Compound ID |
CP0572064
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-6-(hydroxymethyl)-9-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosane-20-carbonyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C36H61N8O15PS
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| Molecular Weight |
908.966
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]3CCCN3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(=O)N12
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| InChI |
InChI=1S/C36H61N8O15PS/c1-19(2)17-24(36(53)57-4)41-34(51)26-9-11-28-44(26)35(52)29(20(3)59-60(54,55)56)43-33(50)25(18-45)42-31(48)22(8-10-27(46)38-14-15-58-28)39-32(49)23(12-16-61-5)40-30(47)21-7-6-13-37-21/h19-26,28-29,37,45H,6-18H2,1-5H3,(H,38,46)(H,39,49)(H,40,47)(H,41,51)(H,42,48)(H,43,50)(H2,54,55,56)/t20-,21+,22+,23+,24+,25+,26+,28-,29+/m1/s1
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| InChIKey |
RVTPNHGTTLWXPG-JNPKWWJQSA-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