General Information of the Compound
| Compound ID |
CP0403790
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| Compound Name |
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(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]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C119H218N38O33S2
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| Molecular Weight |
2773.42
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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](CCCCN)C(O)=O
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| InChI |
InChI=1S/C119H218N38O33S2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-44-90(162)139-71(40-32-55-133-116(125)126)98(172)149-81(50-60-192-9)107(181)151-83(61-67(3)4)108(182)146-77(43-35-58-136-119(131)132)103(177)154-88(66-160)113(187)156-86(64-158)111(185)138-69(6)95(169)140-80(49-59-191-8)106(180)153-85(63-93(167)168)110(184)147-79(46-48-92(165)166)105(179)152-84(62-89(124)161)109(183)155-87(65-159)112(186)148-78(45-47-91(163)164)104(178)143-74(38-26-30-53-122)99(173)141-73(37-25-29-52-121)101(175)145-76(42-34-57-135-118(129)130)102(176)142-72(36-24-28-51-120)100(174)144-75(41-33-56-134-117(127)128)97(171)137-70(7)96(170)157-94(68(5)11-2)114(188)150-82(115(189)190)39-27-31-54-123/h67-88,94,158-160H,10-66,120-123H2,1-9H3,(H2,124,161)(H,137,171)(H,138,185)(H,139,162)(H,140,169)(H,141,173)(H,142,176)(H,143,178)(H,144,174)(H,145,175)(H,146,182)(H,147,184)(H,148,186)(H,149,172)(H,150,188)(H,151,181)(H,152,179)(H,153,180)(H,154,177)(H,155,183)(H,156,187)(H,157,170)(H,163,164)(H,165,166)(H,167,168)(H,189,190)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-/m0/s1
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| InChIKey |
SNMOHVSXMUDNPZ-MRCDMFIKSA-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