General Information of the Compound
| Compound ID |
CP0460632
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C96H149N29O26
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| Molecular Weight |
2125.425
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)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/C96H149N29O26/c1-9-51(5)76(123-86(143)65(40-55-24-13-11-14-25-55)118-84(141)64(34-35-74(134)135)116-81(138)60(31-21-37-104-94(98)99)112-73(133)46-110-79(136)68(47-126)111-54(8)130)90(147)117-63(33-23-39-106-96(102)103)82(139)114-61(30-19-20-36-97)85(142)122-75(50(3)4)89(146)124-77(52(6)10-2)91(148)119-66(41-56-26-15-12-16-27-56)87(144)125-78(53(7)129)92(149)121-69(48-127)80(137)109-44-71(131)108-45-72(132)113-70(49-128)88(145)115-62(32-22-38-105-95(100)101)83(140)120-67(93(150)151)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,9-10,19-23,30-42,44-49,97H2,1-8H3,(H,108,131)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,132)(H,114,139)(H,115,145)(H,116,138)(H,117,147)(H,118,141)(H,119,148)(H,120,140)(H,121,149)(H,122,142)(H,123,143)(H,124,146)(H,125,144)(H,134,135)(H,150,151)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/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 |
QWXITWPMQUYSSB-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: PT05999, Relaxin receptor 1
Protein ID: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2