General Information of the Compound
| Compound ID |
CP0476144
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| Compound Name |
18-[2-[2-[2-[2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3R,6S,9S,12S,15S)-6-(2-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-carbonyl]amino]acetyl]amino]-3-oxopropyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C66H109N13O19S2
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| Molecular Weight |
1452.804
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| Canonical SMILES |
CC[C@H](C)[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)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C66H109N13O19S2/c1-3-44(2)60-66(95)76-47(26-27-52(67)81)63(92)77-49(38-53(68)82)64(93)78-51(41-99-36-18-20-56(85)74-48(65(94)79-60)37-45-22-24-46(80)25-23-45)62(91)73-40-57(86)75-50(61(90)72-39-54(69)83)42-100-43-58(87)71-29-31-97-33-35-98-34-32-96-30-28-70-55(84)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-59(88)89/h22-25,44,47-51,60,80H,3-21,26-43H2,1-2H3,(H2,67,81)(H2,68,82)(H2,69,83)(H,70,84)(H,71,87)(H,72,90)(H,73,91)(H,74,85)(H,75,86)(H,76,95)(H,77,92)(H,78,93)(H,79,94)(H,88,89)/t44-,47-,48-,49-,50-,51-,60-/m0/s1
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| InChIKey |
FPBNLTNKIOCIEZ-XHVWRCNQSA-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