General Information of the Compound
| Compound ID |
CP0375005
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| Compound Name |
(3R)-3-[[(2R)-1-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C103H117N23O24
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| Molecular Weight |
2061.206
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C103H117N23O24/c1-54(113-101(147)89(55(2)127)125-87(133)52-111-90(136)78(43-63-51-107-53-112-63)121-96(142)77(41-61-49-109-70-24-13-10-21-67(61)70)119-97(143)79(44-84(105)130)114-86(132)47-104)102(148)126-35-15-26-83(126)100(146)123-81(46-88(134)135)99(145)120-76(40-60-48-108-69-23-12-9-20-66(60)69)95(141)117-72(36-56-16-5-3-6-17-56)91(137)115-73(37-57-18-7-4-8-19-57)93(139)122-80(45-85(106)131)98(144)118-74(38-58-27-31-64(128)32-28-58)92(138)116-75(39-59-29-33-65(129)34-30-59)94(140)124-82(103(149)150)42-62-50-110-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,48-51,53-55,72-83,89,108-110,127-129H,15,26,35-47,52,104H2,1-2H3,(H2,105,130)(H2,106,131)(H,107,112)(H,111,136)(H,113,147)(H,114,132)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,133)(H,134,135)(H,149,150)/t54-,55+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82-,83+,89-/m0/s1
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| InChIKey |
ZUENRBCVCNXGQC-RSJDORCSSA-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
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor