General Information of the Compound
| Compound ID |
CP0489997
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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,31R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-7,19,22-trimethyl-6,9,12,15,18,21,24,27,30-nonaoxo-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-fluorophenyl)-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 |
C100H135FN24O32S2
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| Molecular Weight |
2268.448
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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)(Cc2ccccc2F)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)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(O)=O)cc1
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| InChI |
InChI=1S/C100H135FN24O32S2/c1-9-57-34-61(157-8)28-29-62(57)58-26-24-56(25-27-58)33-67(90(146)114-65(22-15-19-55-17-11-10-12-18-55)89(145)121-71-47-158-159-48-72(93(149)119-70(46-127)98(154)155)120-86(142)52(4)112-78(134)42-105-74(130)39-104-75(131)40-107-84(140)50(2)113-85(141)51(3)111-77(133)43-106-76(132)41-108-88(71)144)116-91(147)68(36-81(138)139)117-92(148)69(45-126)118-95(151)82(53(5)128)123-99(156)100(7,37-59-20-13-14-21-63(59)101)124-96(152)83(54(6)129)122-79(135)44-109-87(143)66(30-31-80(136)137)115-94(150)73-23-16-32-125(73)97(153)64(102)35-60-38-103-49-110-60/h10-14,17-18,20-21,24-29,34,38,49-54,64-73,82-83,126-129H,9,15-16,19,22-23,30-33,35-37,39-48,102H2,1-8H3,(H,103,110)(H,104,131)(H,105,130)(H,106,132)(H,107,140)(H,108,144)(H,109,143)(H,111,133)(H,112,134)(H,113,141)(H,114,146)(H,115,150)(H,116,147)(H,117,148)(H,118,151)(H,119,149)(H,120,142)(H,121,145)(H,122,135)(H,123,156)(H,124,152)(H,136,137)(H,138,139)(H,154,155)/t50-,51-,52-,53+,54+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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| InChIKey |
OAQNXORCSYSQNR-RSDGXGOOSA-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