General Information of the Compound
| Compound ID |
CP0468581
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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]-2-methyl-1-oxo-3-phenylpropan-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 |
C113H146N24O32S2
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| Molecular Weight |
2416.681
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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)(Cc2ccccc2)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/C113H146N24O32S2/c1-9-69-45-74(169-8)38-39-75(69)72-36-32-67(33-37-72)44-80(128-104(159)81(47-93(149)150)129-105(160)82(55-138)130-108(163)94(63(5)140)135-112(168)113(7,48-68-23-15-11-16-24-68)136-109(164)95(64(6)141)134-91(146)54-119-99(154)78(40-41-92(147)148)127-107(162)86-29-20-42-137(86)110(165)76(114)46-73-49-115-59-121-73)103(158)126-77(28-19-25-65-21-13-10-14-22-65)101(156)133-84-57-170-171-58-85(106(161)131-83(56-139)111(166)167)132-98(153)61(3)122-89(144)52-117-87(142)50-116-88(143)51-118-96(151)60(2)123-97(152)62(4)124-102(157)79(125-90(145)53-120-100(84)155)43-66-30-34-71(35-31-66)70-26-17-12-18-27-70/h10-18,21-24,26-27,30-39,45,49,59-64,76-86,94-95,138-141H,9,19-20,25,28-29,40-44,46-48,50-58,114H2,1-8H3,(H,115,121)(H,116,143)(H,117,142)(H,118,151)(H,119,154)(H,120,155)(H,122,144)(H,123,152)(H,124,157)(H,125,145)(H,126,158)(H,127,162)(H,128,159)(H,129,160)(H,130,163)(H,131,161)(H,132,153)(H,133,156)(H,134,146)(H,135,168)(H,136,164)(H,147,148)(H,149,150)(H,166,167)/t60-,61-,62-,63+,64+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,113-/m0/s1
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| InChIKey |
IOAGXJNPEONSFY-WRDKSXDVSA-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