General Information of the Compound
| Compound ID |
CP0481081
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-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)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C100H178N30O26S
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| Molecular Weight |
2248.775
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C100H178N30O26S/c1-10-11-12-13-14-15-16-17-18-19-20-21-25-40-78(137)115-62(37-30-43-110-98(104)105)82(140)129-76(55-157)95(153)122-68(47-57(4)5)88(146)126-74(53-134)93(151)128-75(54-135)94(152)127-71(50-131)90(148)113-60(9)81(139)130-79(58(6)7)96(154)114-59(8)80(138)120-69(49-77(103)136)89(147)117-66(39-32-45-112-100(108)109)86(144)125-72(51-132)91(149)118-63(35-26-28-41-101)83(141)116-64(36-27-29-42-102)85(143)124-73(52-133)92(150)119-65(38-31-44-111-99(106)107)84(142)121-67(46-56(2)3)87(145)123-70(97(155)156)48-61-33-23-22-24-34-61/h22-24,33-34,56-60,62-76,79,131-135,157H,10-21,25-32,35-55,101-102H2,1-9H3,(H2,103,136)(H,113,148)(H,114,154)(H,115,137)(H,116,141)(H,117,147)(H,118,149)(H,119,150)(H,120,138)(H,121,142)(H,122,153)(H,123,145)(H,124,143)(H,125,144)(H,126,146)(H,127,152)(H,128,151)(H,129,140)(H,130,139)(H,155,156)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)/t59-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,79-/m0/s1
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| InChIKey |
CNYNOIZUSNQQJY-CJYMJSOWSA-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