General Information of the Compound
| Compound ID |
CP0392951
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(3S,6R,12R,15S,18R,24S,27R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-24-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C103H115N23O23
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| Molecular Weight |
2043.191
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| Canonical SMILES |
C[C@@H](O)[C@H]1NC(=O)CNC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
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| InChI |
InChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(91(136)110-51-87(133)115-79(44-84(104)130)98(143)120-77(41-61-48-108-70-24-13-10-21-67(61)70)97(142)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)46-86(132)114-76(40-60-47-107-69-23-12-9-20-66(60)69)96(141)118-72(36-56-16-5-3-6-17-56)92(137)116-73(37-57-18-7-4-8-19-57)94(139)122-80(45-85(105)131)99(144)119-74(38-58-27-31-64(128)32-28-58)93(138)117-75(39-59-29-33-65(129)34-30-59)95(140)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,136)(H,111,135)(H,113,146)(H,114,132)(H,115,133)(H,116,137)(H,117,138)(H,118,141)(H,119,144)(H,120,143)(H,121,142)(H,122,139)(H,123,145)(H,124,140)(H,125,134)(H,148,149)/t54-,55+,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82-,83+,89+/m0/s1
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| InChIKey |
VWFLFTLWXQPVNV-SYUZYMOHSA-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