General Information of the Compound
| Compound ID |
CP0481082
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| Compound Name |
(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C122H215N37O33S2
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| Molecular Weight |
2792.422
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C122H215N37O33S2/c1-10-12-13-14-15-16-17-18-19-20-21-22-26-46-93(164)141-74(42-33-56-135-119(127)128)101(174)151-84(52-61-194-9)110(183)152-85(62-69(3)4)111(184)148-80(45-36-59-138-122(133)134)106(179)156-91(68-162)116(189)158-89(66-160)114(187)140-71(6)98(171)142-83(51-60-193-8)109(182)154-87(65-96(169)170)113(186)149-82(48-50-95(167)168)108(181)153-86(64-92(126)163)112(185)157-90(67-161)115(188)150-81(47-49-94(165)166)107(180)145-77(41-29-32-55-125)102(175)143-76(40-28-31-54-124)104(177)147-79(44-35-58-137-121(131)132)105(178)144-75(39-27-30-53-123)103(176)146-78(43-34-57-136-120(129)130)100(173)139-72(7)99(172)159-97(70(5)11-2)117(190)155-88(118(191)192)63-73-37-24-23-25-38-73/h23-25,37-38,69-72,74-91,97,160-162H,10-22,26-36,39-68,123-125H2,1-9H3,(H2,126,163)(H,139,173)(H,140,187)(H,141,164)(H,142,171)(H,143,175)(H,144,178)(H,145,180)(H,146,176)(H,147,177)(H,148,184)(H,149,186)(H,150,188)(H,151,174)(H,152,183)(H,153,181)(H,154,182)(H,155,190)(H,156,179)(H,157,185)(H,158,189)(H,159,172)(H,165,166)(H,167,168)(H,169,170)(H,191,192)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t70-,71-,72-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-/m0/s1
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| InChIKey |
XTKHFEYWDXRQJV-QLINWGNWSA-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