General Information of the Compound
| Compound ID |
CP0463568
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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)-5-carbamimidamido-1-[[(2S)-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-oxopropan-2-yl]amino]-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 |
C93H142N28O26
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| Molecular Weight |
2068.329
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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](C)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/C93H142N28O26/c1-10-48(5)73(119-83(139)62(37-53-23-14-12-15-24-53)114-82(138)61(32-33-71(130)131)112-80(136)58(29-20-34-100-91(94)95)109-70(129)43-106-77(133)65(44-122)108-52(9)126)87(143)113-59(30-21-35-101-92(96)97)79(135)107-50(7)76(132)118-72(47(3)4)86(142)120-74(49(6)11-2)88(144)115-63(38-54-25-16-13-17-26-54)84(140)121-75(51(8)125)89(145)117-66(45-123)78(134)105-41-68(127)104-42-69(128)110-67(46-124)85(141)111-60(31-22-36-102-93(98)99)81(137)116-64(90(146)147)39-55-40-103-57-28-19-18-27-56(55)57/h12-19,23-28,40,47-51,58-67,72-75,103,122-125H,10-11,20-22,29-39,41-46H2,1-9H3,(H,104,127)(H,105,134)(H,106,133)(H,107,135)(H,108,126)(H,109,129)(H,110,128)(H,111,141)(H,112,136)(H,113,143)(H,114,138)(H,115,144)(H,116,137)(H,117,145)(H,118,132)(H,119,139)(H,120,142)(H,121,140)(H,130,131)(H,146,147)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t48-,49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-,75-/m0/s1
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| InChIKey |
IZTUXLYXZVFVLQ-OAKHTRDSSA-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