General Information of the Compound
| Compound ID |
CP0408000
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-4-[(2S)-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide
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| Structure |
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| Formula |
C44H66N10O10S2
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| Molecular Weight |
959.206
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC(CC1)N1CCCC1
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| InChI |
InChI=1S/C44H66N10O10S2/c1-3-26(2)38-42(62)48-30(12-13-35(45)56)39(59)49-32(24-36(46)57)40(60)50-33(25-66-65-22-16-37(58)47-31(41(61)51-38)23-27-8-10-29(55)11-9-27)43(63)54-19-6-7-34(54)44(64)53-20-14-28(15-21-53)52-17-4-5-18-52/h8-11,26,28,30-34,38,55H,3-7,12-25H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,58)(H,48,62)(H,49,59)(H,50,60)(H,51,61)/t26-,30-,31-,32-,33-,34-,38-/m0/s1
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| InChIKey |
NZXWULXOMIVESQ-FMYJZZDNSA-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