General Information of the Compound
| Compound ID |
CP0460641
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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-[[(5S,8S,11S,14S,17S)-17-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-14-benzyl-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-7,10,13,16-tetraoxo-1,2-dithia-6,9,12,15-tetrazacyclononadecane-5-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 |
C93H142N28O24S2
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| Molecular Weight |
2100.465
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCSSCC[C@H](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/C93H142N28O24S2/c1-9-49(5)73-87(141)113-60(30-21-35-102-93(98)99)79(133)112-62(32-37-147-146-36-31-61(81(135)114-63(83(137)119-73)38-53-22-13-11-14-23-53)111-78(132)58(28-19-33-100-91(94)95)108-71(129)44-106-76(130)66(45-122)107-52(8)126)82(136)118-72(48(3)4)86(140)120-74(50(6)10-2)88(142)115-64(39-54-24-15-12-16-25-54)84(138)121-75(51(7)125)89(143)117-67(46-123)77(131)105-42-69(127)104-43-70(128)109-68(47-124)85(139)110-59(29-20-34-101-92(96)97)80(134)116-65(90(144)145)40-55-41-103-57-27-18-17-26-56(55)57/h11-18,22-27,41,48-51,58-68,72-75,103,122-125H,9-10,19-21,28-40,42-47H2,1-8H3,(H,104,127)(H,105,131)(H,106,130)(H,107,126)(H,108,129)(H,109,128)(H,110,139)(H,111,132)(H,112,133)(H,113,141)(H,114,135)(H,115,142)(H,116,134)(H,117,143)(H,118,136)(H,119,137)(H,120,140)(H,121,138)(H,144,145)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-,75-/m0/s1
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| InChIKey |
CFUZBHUFZBGLQN-RGYBHTAESA-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