General Information of the Compound
| Compound ID |
CP0430250
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-benzyl-5-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C99H152N28O24
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| Molecular Weight |
2118.477
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@]1(C)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C99H152N28O24/c1-11-55(5)77-89(145)117-66(38-29-43-108-97(104)105)87(143)127-99(10,40-26-16-14-13-15-25-39-98(9,93(150)121-68(84(140)122-77)45-60-32-21-18-22-33-60)126-86(142)65(37-28-42-107-96(102)103)114-75(135)50-112-80(136)70(51-128)113-58(8)132)94(151)125-76(54(3)4)88(144)123-78(56(6)12-2)90(146)118-67(44-59-30-19-17-20-31-59)83(139)124-79(57(7)131)91(147)120-71(52-129)81(137)111-48-73(133)110-49-74(134)115-72(53-130)85(141)116-64(36-27-41-106-95(100)101)82(138)119-69(92(148)149)46-61-47-109-63-35-24-23-34-62(61)63/h13-14,17-24,30-35,47,54-57,64-72,76-79,109,128-131H,11-12,15-16,25-29,36-46,48-53H2,1-10H3,(H,110,133)(H,111,137)(H,112,136)(H,113,132)(H,114,135)(H,115,134)(H,116,141)(H,117,145)(H,118,146)(H,119,138)(H,120,147)(H,121,150)(H,122,140)(H,123,144)(H,124,139)(H,125,151)(H,126,142)(H,127,143)(H,148,149)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/b14-13+/t55-,56-,57+,64-,65-,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-,79-,98-,99-/m0/s1
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| InChIKey |
AJVLAWJRJGVGKI-LMZBPRJZSA-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: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2