General Information of the Compound
| Compound ID |
CP0463567
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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-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-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 |
C111H175N33O26
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| Molecular Weight |
2387.826
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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(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)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/C111H175N33O26/c1-13-62(7)86-100(164)132-74(42-32-48-123-109(118)119)98(162)144-111(12,44-28-18-16-15-17-27-43-110(11,104(169)138-77(95(159)139-86)51-67-35-23-20-24-36-67)143-97(161)73(41-31-47-122-108(116)117)129-84(152)56-127-89(153)79(57-145)136-93(157)75(49-60(3)4)133-91(155)71(128-65(10)149)39-29-45-120-106(112)113)105(170)142-85(61(5)6)99(163)140-87(63(8)14-2)101(165)134-76(50-66-33-21-19-22-34-66)94(158)141-88(64(9)148)102(166)137-80(58-146)90(154)126-54-82(150)125-55-83(151)130-81(59-147)96(160)131-72(40-30-46-121-107(114)115)92(156)135-78(103(167)168)52-68-53-124-70-38-26-25-37-69(68)70/h15-16,19-26,33-38,53,60-64,71-81,85-88,124,145-148H,13-14,17-18,27-32,39-52,54-59H2,1-12H3,(H,125,150)(H,126,154)(H,127,153)(H,128,149)(H,129,152)(H,130,151)(H,131,160)(H,132,164)(H,133,155)(H,134,165)(H,135,156)(H,136,157)(H,137,166)(H,138,169)(H,139,159)(H,140,163)(H,141,158)(H,142,170)(H,143,161)(H,144,162)(H,167,168)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b16-15+/t62-,63-,64+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,85-,86-,87-,88-,110-,111-/m0/s1
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| InChIKey |
NAWDZLCHPHJGNY-SRAXFJQUSA-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: PT05999, Relaxin receptor 1
Protein ID: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2