General Information of the Compound
| Compound ID |
CP0458027
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| Compound Name |
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
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| Structure |
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| Formula |
C61H101N13O16S2
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| Molecular Weight |
1336.688
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N(C)CC(N)=O
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| InChI |
InChI=1S/C61H101N13O16S2/c1-5-7-8-9-10-11-12-13-14-15-16-18-51(79)65-26-28-89-30-31-90-29-27-66-54(82)39-92-38-47(61(88)74(4)36-50(64)78)69-53(81)35-67-56(83)46-37-91-32-17-19-52(80)68-44(33-41-20-22-42(75)23-21-41)59(86)73-55(40(3)6-2)60(87)70-43(24-25-48(62)76)57(84)71-45(34-49(63)77)58(85)72-46/h20-23,40,43-47,55,75H,5-19,24-39H2,1-4H3,(H2,62,76)(H2,63,77)(H2,64,78)(H,65,79)(H,66,82)(H,67,83)(H,68,80)(H,69,81)(H,70,87)(H,71,84)(H,72,85)(H,73,86)/t40-,43-,44-,45-,46-,47-,55-/m0/s1
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| InChIKey |
DJDYYRCDADRIMG-ASJNDNEYSA-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