General Information of the Compound
| Compound ID |
CP0476142
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12R,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-12-[[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 |
C63H103N13O16S2
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| Molecular Weight |
1362.726
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[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)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C63H103N13O16S2/c1-4-5-6-7-8-9-10-11-12-13-14-18-54(81)67-26-29-91-31-32-92-30-27-68-56(83)40-94-38-48-61(88)71-44(24-25-51(64)78)58(85)72-47(36-52(65)79)60(87)75-49(39-93-33-16-19-55(82)70-46(59(86)74-48)35-42-20-22-43(77)23-21-42)63(90)76-28-15-17-50(76)62(89)73-45(34-41(2)3)57(84)69-37-53(66)80/h20-23,41,44-50,77H,4-19,24-40H2,1-3H3,(H2,64,78)(H2,65,79)(H2,66,80)(H,67,81)(H,68,83)(H,69,84)(H,70,82)(H,71,88)(H,72,85)(H,73,89)(H,74,86)(H,75,87)/t44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
KMCIQFWUAHRWSM-OLLPCQKTSA-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