General Information of the Compound
| Compound ID |
CP0472635
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| Compound Name |
(4S)-4-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(4R,7S,19S,22S,25S,31R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-7,19,22-trimethyl-6,9,12,15,18,21,24,27,30-nonaoxo-25-[(4-phenylphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-31-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C113H144F2N24O32S2
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| Molecular Weight |
2452.661
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(cc3)-c3ccccc3)NC(=O)CNC2=O)C(=O)N[C@@H](CO)C(O)=O)cc1
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| InChI |
InChI=1S/C113H144F2N24O32S2/c1-9-66-43-71(171-8)36-37-72(66)69-34-30-65(31-35-69)42-80(130-104(161)81(45-93(151)152)131-105(162)82(53-140)132-108(165)94(61(5)142)137-112(170)113(7,46-73-74(114)24-17-25-75(73)115)138-109(166)95(62(6)143)136-91(148)52-121-99(156)78(38-39-92(149)150)129-107(164)86-27-18-40-139(86)110(167)76(116)44-70-47-117-57-123-70)103(160)128-77(26-16-21-63-19-12-10-13-20-63)101(158)135-84-55-172-173-56-85(106(163)133-83(54-141)111(168)169)134-98(155)59(3)124-89(146)50-119-87(144)48-118-88(145)49-120-96(153)58(2)125-97(154)60(4)126-102(159)79(127-90(147)51-122-100(84)157)41-64-28-32-68(33-29-64)67-22-14-11-15-23-67/h10-15,17,19-20,22-25,28-37,43,47,57-62,76-86,94-95,140-143H,9,16,18,21,26-27,38-42,44-46,48-56,116H2,1-8H3,(H,117,123)(H,118,145)(H,119,144)(H,120,153)(H,121,156)(H,122,157)(H,124,146)(H,125,154)(H,126,159)(H,127,147)(H,128,160)(H,129,164)(H,130,161)(H,131,162)(H,132,165)(H,133,163)(H,134,155)(H,135,158)(H,136,148)(H,137,170)(H,138,166)(H,149,150)(H,151,152)(H,168,169)/t58-,59-,60-,61+,62+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,113-/m0/s1
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| InChIKey |
BWYXYPSCHUYOGK-RUOFNGCISA-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