General Information of the Compound
| Compound ID |
CP0430248
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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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]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 |
C116H185N35O27
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| Molecular Weight |
2501.974
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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](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CN)C(C)C)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/C116H185N35O27/c1-14-65(9)90-105(172)138-76(43-33-49-129-114(124)125)102(169)151-116(13,45-29-19-17-16-18-28-44-115(12,109(177)144-79(99(166)146-90)52-69-36-24-21-25-37-69)150-101(168)75(42-32-48-128-113(122)123)134-87(159)58-133-93(160)81(59-152)142-97(164)77(50-62(3)4)139-95(162)74(41-31-47-127-112(120)121)137-103(170)88(63(5)6)145-84(156)54-117)110(178)149-89(64(7)8)104(171)147-91(66(10)15-2)106(173)140-78(51-68-34-22-20-23-35-68)98(165)148-92(67(11)155)107(174)143-82(60-153)94(161)132-56-85(157)131-57-86(158)135-83(61-154)100(167)136-73(40-30-46-126-111(118)119)96(163)141-80(108(175)176)53-70-55-130-72-39-27-26-38-71(70)72/h16-17,20-27,34-39,55,62-67,73-83,88-92,130,152-155H,14-15,18-19,28-33,40-54,56-61,117H2,1-13H3,(H,131,157)(H,132,161)(H,133,160)(H,134,159)(H,135,158)(H,136,167)(H,137,170)(H,138,172)(H,139,162)(H,140,173)(H,141,163)(H,142,164)(H,143,174)(H,144,177)(H,145,156)(H,146,166)(H,147,171)(H,148,165)(H,149,178)(H,150,168)(H,151,169)(H,175,176)(H4,118,119,126)(H4,120,121,127)(H4,122,123,128)(H4,124,125,129)/b17-16+/t65-,66-,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,88-,89-,90-,91-,92-,115-,116-/m0/s1
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| InChIKey |
AZBNKKQVHDCMKS-NZYWHTRASA-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