General Information of the Compound
| Compound ID |
CP0421292
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| Compound Name |
(2Z)-2-[(2E,4E)-5-[1-[6-[[(2R,7R)-7-amino-1,8-bis[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxooctan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
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| Structure |
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| Formula |
C113H162N28O23S2
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| Molecular Weight |
2344.846
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| Canonical SMILES |
CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@H](CCCC[C@@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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| InChI |
InChI=1S/C113H162N28O23S2/c1-10-140-91-50-48-75(165(159,160)161)63-77(91)112(6,7)93(140)29-13-11-14-30-94-113(8,9)78-64-76(166(162,163)164)49-51-92(78)141(94)56-18-12-15-31-95(146)129-80(99(150)139-90(62-70-38-46-74(145)47-39-70)107(158)133-84(28-22-55-128-111(123)124)103(154)138-88(58-66(4)5)105(156)131-82(26-20-53-126-109(119)120)101(152)135-86(97(116)148)60-68-34-42-72(143)43-35-68)24-17-16-23-79(114)98(149)136-89(61-69-36-44-73(144)45-37-69)106(157)132-83(27-21-54-127-110(121)122)102(153)137-87(57-65(2)3)104(155)130-81(25-19-52-125-108(117)118)100(151)134-85(96(115)147)59-67-32-40-71(142)41-33-67/h11,13-14,29-30,32-51,63-66,79-90H,10,12,15-28,31,52-62,114H2,1-9H3,(H36-,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164)/t79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+/m1/s1
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| InChIKey |
JNGPGVIKUSSTRX-HGDARXNTSA-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