General Information of the Compound
| Compound ID |
CP0460634
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12S,16Z,21S)-3-benzyl-6-[(2S)-butan-2-yl]-21-[[(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]carbamoyl]-12,21-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-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 |
C110H173N33O26
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| Molecular Weight |
2373.799
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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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)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/C110H173N33O26/c1-11-62(7)86(139-95(159)75(50-64-31-19-17-20-32-64)134-93(157)73(41-42-84(150)151)131-91(155)70(38-28-46-121-106(114)115)128-83(149)56-127-89(153)78(57-144)137-94(158)74(49-60(3)4)133-88(152)68(111)36-27-45-120-105(112)113)100(164)132-72(40-30-48-123-108(118)119)97(161)142-110(10)44-26-16-14-13-15-25-43-109(9,143-98(162)76(51-65-33-21-18-22-34-65)135-101(165)87(63(8)12-2)140-99(163)85(61(5)6)141-104(110)169)103(168)138-79(58-145)90(154)126-54-81(147)125-55-82(148)129-80(59-146)96(160)130-71(39-29-47-122-107(116)117)92(156)136-77(102(166)167)52-66-53-124-69-37-24-23-35-67(66)69/h13-14,17-24,31-35,37,53,60-63,68,70-80,85-87,124,144-146H,11-12,15-16,25-30,36,38-52,54-59,111H2,1-10H3,(H,125,147)(H,126,154)(H,127,153)(H,128,149)(H,129,148)(H,130,160)(H,131,155)(H,132,164)(H,133,152)(H,134,157)(H,135,165)(H,136,156)(H,137,158)(H,138,168)(H,139,159)(H,140,163)(H,141,169)(H,142,161)(H,143,162)(H,150,151)(H,166,167)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b14-13-/t62-,63-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,109-,110-/m0/s1
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| InChIKey |
XYZSZWUECZMVKK-XAFZNUTQSA-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