General Information of the Compound
| Compound ID |
CP0492143
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
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| Structure |
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| Formula |
C96H170N16O30S
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| Molecular Weight |
2060.565
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
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| InChI |
InChI=1S/C96H170N16O30S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-37-85(125)141-59-68(142-86(126)38-34-32-30-28-26-24-22-20-18-16-14-12-10-2)62-143-63-77(105-82(120)61-140-60-81(119)101-46-36-48-138-50-52-139-51-49-137-47-35-45-100-67(8)115)89(129)102-56-80(118)104-75(57-113)95(135)108-70(39-42-78(97)116)91(131)111-74(55-79(98)117)94(134)109-72(53-64(3)4)92(132)103-66(7)88(128)112-76(58-114)96(136)110-73(54-65(5)6)93(133)107-71(41-44-84(123)124)90(130)106-69(87(99)127)40-43-83(121)122/h64-66,68-77,113-114H,9-63H2,1-8H3,(H2,97,116)(H2,98,117)(H2,99,127)(H,100,115)(H,101,119)(H,102,129)(H,103,132)(H,104,118)(H,105,120)(H,106,130)(H,107,133)(H,108,135)(H,109,134)(H,110,136)(H,111,131)(H,112,128)(H,121,122)(H,123,124)/t66-,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
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| InChIKey |
JSOFPIQYUXLJLQ-GQYCUGLJSA-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