General Information of the Compound
| Compound ID |
CP0455487
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| Compound Name |
5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
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| Structure |
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| Formula |
C170H261N43O51
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| Molecular Weight |
3723.208
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C170H261N43O51/c1-18-20-21-22-23-24-25-26-27-28-35-51-127(222)193-114(168(263)264)57-62-126(221)178-66-39-38-48-109(151(246)197-113(60-65-133(230)231)152(247)202-118(71-98-42-31-29-32-43-98)157(252)212-138(91(11)19-2)165(260)190-95(15)144(239)199-120(74-101-77-181-106-47-37-36-46-104(101)106)155(250)201-116(70-88(5)6)156(251)210-136(89(7)8)163(258)198-108(50-41-68-180-170(175)176)147(242)182-79-128(223)191-107(49-40-67-179-169(173)174)146(241)185-82-135(234)235)194-142(237)93(13)187-141(236)92(12)189-150(245)112(56-61-125(172)220)192-129(224)80-183-149(244)111(59-64-132(228)229)196-153(248)115(69-87(3)4)200-154(249)117(73-100-52-54-103(219)55-53-100)203-160(255)122(83-214)206-162(257)124(85-216)207-164(259)137(90(9)10)211-159(254)121(76-134(232)233)204-161(256)123(84-215)208-167(262)140(97(17)218)213-158(253)119(72-99-44-33-30-34-45-99)205-166(261)139(96(16)217)209-130(225)81-184-148(243)110(58-63-131(226)227)195-143(238)94(14)188-145(240)105(171)75-102-78-177-86-186-102/h29-34,36-37,42-47,52-55,77-78,86-97,105,107-124,136-140,181,214-219H,18-28,35,38-41,48-51,56-76,79-85,171H2,1-17H3,(H2,172,220)(H,177,186)(H,178,221)(H,182,242)(H,183,244)(H,184,243)(H,185,241)(H,187,236)(H,188,240)(H,189,245)(H,190,260)(H,191,223)(H,192,224)(H,193,222)(H,194,237)(H,195,238)(H,196,248)(H,197,246)(H,198,258)(H,199,239)(H,200,249)(H,201,250)(H,202,247)(H,203,255)(H,204,256)(H,205,261)(H,206,257)(H,207,259)(H,208,262)(H,209,225)(H,210,251)(H,211,254)(H,212,252)(H,213,253)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,263,264)(H4,173,174,179)(H4,175,176,180)/t91-,92-,93-,94-,95-,96+,97+,105-,107-,108-,109-,110-,111-,112-,113-,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
RRUHRLFGNDHTGW-XXKQCPHJSA-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