General Information of the Compound
| Compound ID |
CP0539372
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9R,12S,15S)-6-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-[[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylmethyl]-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C64H106N12O15S2
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| Molecular Weight |
1347.755
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C64H106N12O15S2/c1-6-8-9-10-11-12-13-14-15-16-17-21-54(80)67-27-30-90-32-33-91-31-28-68-56(82)41-93-39-49-61(86)71-48(37-52(65)78)59(84)74-50(64(89)76-29-18-20-51(76)62(87)72-46(35-42(3)4)58(83)69-38-53(66)79)40-92-34-19-22-55(81)70-47(36-44-23-25-45(77)26-24-44)60(85)75-57(43(5)7-2)63(88)73-49/h23-26,42-43,46-51,57,77H,6-22,27-41H2,1-5H3,(H2,65,78)(H2,66,79)(H,67,80)(H,68,82)(H,69,83)(H,70,81)(H,71,86)(H,72,87)(H,73,88)(H,74,84)(H,75,85)/t43-,46-,47-,48-,49-,50-,51-,57-/m0/s1
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| InChIKey |
UTTWDXOBCNPQEX-PPBFJQIISA-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