General Information of the Compound
| Compound ID |
CP0463564
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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-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 |
C97H150N28O23
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| Molecular Weight |
2076.44
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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](N)CO)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/C97H150N28O23/c1-10-54(5)75-87(142)115-65(37-28-42-107-95(103)104)85(140)125-97(9,39-25-15-13-12-14-24-38-96(8,91(147)119-67(82(137)120-75)44-58-31-20-17-21-32-58)124-84(139)64(36-27-41-106-94(101)102)112-73(132)49-110-78(133)61(98)50-126)92(148)123-74(53(3)4)86(141)121-76(55(6)11-2)88(143)116-66(43-57-29-18-16-19-30-57)81(136)122-77(56(7)129)89(144)118-69(51-127)79(134)111-47-71(130)109-48-72(131)113-70(52-128)83(138)114-63(35-26-40-105-93(99)100)80(135)117-68(90(145)146)45-59-46-108-62-34-23-22-33-60(59)62/h12-13,16-23,29-34,46,53-56,61,63-70,74-77,108,126-129H,10-11,14-15,24-28,35-45,47-52,98H2,1-9H3,(H,109,130)(H,110,133)(H,111,134)(H,112,132)(H,113,131)(H,114,138)(H,115,142)(H,116,143)(H,117,135)(H,118,144)(H,119,147)(H,120,137)(H,121,141)(H,122,136)(H,123,148)(H,124,139)(H,125,140)(H,145,146)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/b13-12+/t54-,55-,56+,61-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-,76-,77-,96-,97-/m0/s1
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| InChIKey |
PHHFTDLOHUDJSO-VFVHYVJVSA-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