General Information of the Compound
| Compound ID |
CP0525516
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-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]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C115H196N22O36S
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| Molecular Weight |
2495.018
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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](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
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| InChI |
InChI=1S/C115H196N22O36S/c1-6-9-11-13-15-17-19-21-23-25-27-29-34-46-100(153)172-70-78(173-101(154)47-35-30-28-26-24-22-20-18-16-14-12-10-7-2)73-174-74-90(126-96(146)72-171-71-95(145)123-55-41-57-169-59-61-170-60-58-168-56-40-54-122-76(5)140)104(156)124-67-94(144)125-84(63-91(118)141)109(161)132-85(64-92(119)142)110(162)134-87(66-99(151)152)111(163)130-82(49-51-98(149)150)107(159)135-88(68-138)113(165)133-86(65-93(120)143)112(164)137-102(75(4)8-3)115(167)136-89(69-139)114(166)131-83(62-77-42-32-31-33-43-77)108(160)128-80(45-37-39-53-117)105(157)129-81(48-50-97(147)148)106(158)127-79(103(121)155)44-36-38-52-116/h31-33,42-43,75,78-90,102,138-139H,6-30,34-41,44-74,116-117H2,1-5H3,(H2,118,141)(H2,119,142)(H2,120,143)(H2,121,155)(H,122,140)(H,123,145)(H,124,156)(H,125,144)(H,126,146)(H,127,158)(H,128,160)(H,129,157)(H,130,163)(H,131,166)(H,132,161)(H,133,165)(H,134,162)(H,135,159)(H,136,167)(H,137,164)(H,147,148)(H,149,150)(H,151,152)/t75-,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,102-/m0/s1
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| InChIKey |
XXGMUKWFMDIDOK-DIRYHJNDSA-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