General Information of the Compound
| Compound ID |
CP0480028
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| Compound Name |
11-[11-[11-[4-[3-[(2R)-3-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoylamino]undecanoylamino]undecanoylamino]undecanamide
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| Formula |
C105H178N28O22S
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| Molecular Weight |
2216.82
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C105H178N28O22S/c1-69(123-88(141)66-122-102(154)91(71(3)135)132-100(152)79(62-73-43-26-23-27-44-73)125-89(142)65-120-87(140)64-121-95(147)74(108)61-72-41-24-22-25-42-72)93(145)126-77(47-38-58-118-104(111)112)96(148)128-75(45-31-33-53-106)98(150)130-80(67-134)101(153)124-70(2)94(146)127-78(48-39-59-119-105(113)114)97(149)129-76(46-32-34-54-107)99(151)131-81(92(110)144)68-156-82-63-90(143)133(103(82)155)60-40-52-86(139)117-57-37-21-15-9-6-12-18-30-51-85(138)116-56-36-20-14-8-5-11-17-29-50-84(137)115-55-35-19-13-7-4-10-16-28-49-83(109)136/h22-27,41-44,69-71,74-82,91,134-135H,4-21,28-40,45-68,106-108H2,1-3H3,(H2,109,136)(H2,110,144)(H,115,137)(H,116,138)(H,117,139)(H,120,140)(H,121,147)(H,122,154)(H,123,141)(H,124,153)(H,125,142)(H,126,145)(H,127,146)(H,128,148)(H,129,149)(H,130,150)(H,131,151)(H,132,152)(H4,111,112,118)(H4,113,114,119)/t69-,70-,71+,74-,75-,76-,77-,78-,79-,80-,81-,82?,91-/m0/s1
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| InChIKey |
YBQCBGKSEURQPY-PIOLXUNYSA-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