General Information of the Compound
| Compound ID |
CP0453360
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(3R,6S,9S,14S,17R,20S,23R,26S,29R,32S,35R,38S)-3-(4-aminobutyl)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-17-(2-amino-2-oxoethyl)-20-[(2S)-butan-2-yl]-29-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-26-(1H-imidazol-5-ylmethyl)-23-[(4-methoxyphenyl)methyl]-14,35-dimethyl-32-(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31,34,37-dodecaoxo-1,4,7,13,15,18,21,24,27,30,33,36-dodecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C108H168N34O28
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| Molecular Weight |
2390.742
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@]1(C)NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C108H168N34O28/c1-11-55(5)83-99(163)134-76(50-81(112)148)97(161)141-108(9,104(169)139-84(56(6)12-2)100(164)138-85(58(8)144)101(165)129-69(22-17-43-122-107(117)118)88(152)128-70(36-38-80(111)147)91(155)126-68(21-16-42-121-106(115)116)90(154)135-77(103(167)168)48-60-26-32-64(146)33-27-60)140-82(149)39-37-71(125-87(151)66(110)46-59-24-30-63(145)31-25-59)92(156)136-78(52-143)96(160)130-72(19-13-14-40-109)102(166)142-44-18-23-79(142)98(162)124-57(7)86(150)131-73(45-54(3)4)93(157)127-67(20-15-41-120-105(113)114)89(153)133-75(49-62-51-119-53-123-62)94(158)132-74(95(159)137-83)47-61-28-34-65(170-10)35-29-61/h24-35,51,53-58,66-79,83-85,143-146H,11-23,36-50,52,109-110H2,1-10H3,(H2,111,147)(H2,112,148)(H,119,123)(H,124,162)(H,125,151)(H,126,155)(H,127,157)(H,128,152)(H,129,165)(H,130,160)(H,131,150)(H,132,158)(H,133,153)(H,134,163)(H,135,154)(H,136,156)(H,137,159)(H,138,164)(H,139,169)(H,140,149)(H,141,161)(H,167,168)(H4,113,114,120)(H4,115,116,121)(H4,117,118,122)/t55-,56-,57+,58+,66-,67+,68-,69-,70-,71-,72+,73-,74+,75-,76+,77-,78-,79-,83-,84-,85-,108-/m0/s1
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| InChIKey |
VBTUXOMDWJFMCN-HCGXBGOBSA-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