General Information of the Compound
| Compound ID |
CP0501180
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C105H158N30O30
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| Molecular Weight |
2320.599
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C105H158N30O30/c1-56(2)43-71(129-88(149)64(108)49-80(109)139)96(157)120-58(5)87(148)123-69(35-37-85(144)145)94(155)128-70(36-38-86(146)147)95(156)130-72(44-57(3)4)97(158)132-76(50-81(110)140)90(151)119-53-84(143)122-74(47-62-31-33-63(138)34-32-62)99(160)134-78(54-136)101(162)127-67(29-19-41-115-104(111)112)92(153)125-66(28-16-18-40-107)91(152)124-65(27-15-17-39-106)89(150)118-51-82(141)117-52-83(142)121-73(45-59-21-9-6-10-22-59)98(159)135-79(55-137)102(163)131-75(46-60-23-11-7-12-24-60)100(161)126-68(30-20-42-116-105(113)114)93(154)133-77(103(164)165)48-61-25-13-8-14-26-61/h6-14,21-26,31-34,56-58,64-79,136-138H,15-20,27-30,35-55,106-108H2,1-5H3,(H2,109,139)(H2,110,140)(H,117,141)(H,118,150)(H,119,151)(H,120,157)(H,121,142)(H,122,143)(H,123,148)(H,124,152)(H,125,153)(H,126,161)(H,127,162)(H,128,155)(H,129,149)(H,130,156)(H,131,163)(H,132,158)(H,133,154)(H,134,160)(H,135,159)(H,144,145)(H,146,147)(H,164,165)(H4,111,112,115)(H4,113,114,116)/t58-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1
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| InChIKey |
FHCLHDONUSUAEW-SMIKCYSDSA-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