General Information of the Compound
| Compound ID |
CP0565170
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| Compound Name |
(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C43H65N11O13S2
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| Molecular Weight |
1008.191
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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)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H65N11O13S2/c1-5-22(4)36-42(66)49-26(10-11-32(44)57)38(62)50-29(17-33(45)58)39(63)52-30(20-69-68-13-12-35(60)48-28(40(64)53-36)15-23-6-8-24(55)9-7-23)43(67)54-19-25(56)16-31(54)41(65)51-27(14-21(2)3)37(61)47-18-34(46)59/h6-9,21-22,25-31,36,55-56H,5,10-20H2,1-4H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,61)(H,48,60)(H,49,66)(H,50,62)(H,51,65)(H,52,63)(H,53,64)/t22-,25+,26-,27-,28-,29-,30-,31-,36-/m0/s1
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| InChIKey |
NCZUNXHRYUFEDB-GIKPZKJHSA-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