General Information of the Compound
| Compound ID |
CP0482692
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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,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)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-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 |
C96H147N29O25
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| Molecular Weight |
2107.41
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)CC[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/C96H147N29O25/c1-9-51(5)76-90(146)117-63(33-23-39-106-96(101)102)82(138)114-61(30-19-20-36-103-71(131)35-34-64(84(140)118-65(86(142)123-76)40-55-24-13-11-14-25-55)116-81(137)60(31-21-37-104-94(97)98)112-74(134)46-110-79(135)68(47-126)111-54(8)130)85(141)122-75(50(3)4)89(145)124-77(52(6)10-2)91(147)119-66(41-56-26-15-12-16-27-56)87(143)125-78(53(7)129)92(148)121-69(48-127)80(136)109-44-72(132)108-45-73(133)113-70(49-128)88(144)115-62(32-22-38-105-95(99)100)83(139)120-67(93(149)150)42-57-43-107-59-29-18-17-28-58(57)59/h11-18,24-29,43,50-53,60-70,75-78,107,126-129H,9-10,19-23,30-42,44-49H2,1-8H3,(H,103,131)(H,108,132)(H,109,136)(H,110,135)(H,111,130)(H,112,134)(H,113,133)(H,114,138)(H,115,144)(H,116,137)(H,117,146)(H,118,140)(H,119,147)(H,120,139)(H,121,148)(H,122,141)(H,123,142)(H,124,145)(H,125,143)(H,149,150)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1
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| InChIKey |
SXCVAJWKRYAFAT-BDDBCRLQSA-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