General Information of the Compound
| Compound ID |
CP0526698
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C163H250N46O44
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| Molecular Weight |
3558.071
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(O)=O)C(C)=O
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| InChI |
InChI=1S/C163H250N46O44/c1-15-85(9)129(204-148(241)116(74-95-43-53-101(218)54-44-95)197-144(237)117(75-96-78-177-81-182-96)198-137(230)105(30-22-62-179-161(171)172)187-141(234)111(68-83(5)6)192-135(228)103(27-17-19-59-164)188-150(243)123-34-26-66-208(123)157(250)108(28-18-20-60-165)190-149(242)120(79-210)202-151(244)122-33-25-65-207(122)156(249)102(166)70-91-35-45-97(214)46-36-91)153(246)201-118(76-126(168)220)145(238)194-112(69-84(7)8)147(240)205-130(86(10)16-2)154(247)206-131(89(13)212)155(248)189-106(31-23-63-180-162(173)174)134(227)191-109(55-57-125(167)219)158(251)209(90(14)213)124(32-24-64-181-163(175)176)152(245)200-113(71-92-37-47-98(215)48-38-92)140(233)184-88(12)133(226)186-107(56-58-127(221)222)138(231)199-119(77-128(223)224)146(239)193-110(67-82(3)4)139(232)183-87(11)132(225)185-104(29-21-61-178-160(169)170)136(229)195-114(72-93-39-49-99(216)50-40-93)142(235)196-115(73-94-41-51-100(217)52-42-94)143(236)203-121(80-211)159(252)253/h35-54,78,81-89,102-124,129-131,210-212,214-218H,15-34,55-77,79-80,164-166H2,1-14H3,(H2,167,219)(H2,168,220)(H,177,182)(H,183,232)(H,184,233)(H,185,225)(H,186,226)(H,187,234)(H,188,243)(H,189,248)(H,190,242)(H,191,227)(H,192,228)(H,193,239)(H,194,238)(H,195,229)(H,196,235)(H,197,237)(H,198,230)(H,199,231)(H,200,245)(H,201,246)(H,202,244)(H,203,236)(H,204,241)(H,205,240)(H,206,247)(H,221,222)(H,223,224)(H,252,253)(H4,169,170,178)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)/t85-,86-,87-,88-,89+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,129-,130-,131-/m0/s1
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| InChIKey |
PDZLUGWJXOQENN-SYNTYFRBSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2