General Information of the Compound
| Compound ID |
CP0507147
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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-[3-(hexadecanoylamino)propanoylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C170H263N43O49
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| Molecular Weight |
3693.226
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCC(=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
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| InChI |
InChI=1S/C170H263N43O49/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-127(221)179-70-66-128(222)178-67-41-40-50-111(152(246)197-115(61-65-134(230)231)153(247)202-119(73-100-44-33-31-34-45-100)158(252)212-139(93(11)19-2)166(260)191-97(15)145(239)199-121(76-103-79-182-108-49-39-38-48-106(103)108)156(250)201-117(72-90(5)6)157(251)210-137(91(7)8)164(258)198-110(52-43-69-181-170(175)176)148(242)183-81-129(223)192-109(51-42-68-180-169(173)174)147(241)186-84-136(234)235)194-143(237)95(13)188-142(236)94(12)190-151(245)114(58-62-126(172)220)193-130(224)82-184-150(244)113(60-64-133(228)229)196-154(248)116(71-89(3)4)200-155(249)118(75-102-54-56-105(219)57-55-102)203-161(255)123(85-214)206-163(257)125(87-216)207-165(259)138(92(9)10)211-160(254)122(78-135(232)233)204-162(256)124(86-215)208-168(262)141(99(17)218)213-159(253)120(74-101-46-35-32-36-47-101)205-167(261)140(98(16)217)209-131(225)83-185-149(243)112(59-63-132(226)227)195-144(238)96(14)189-146(240)107(171)77-104-80-177-88-187-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-125,137-141,182,214-219H,18-30,37,40-43,50-53,58-78,81-87,171H2,1-17H3,(H2,172,220)(H,177,187)(H,178,222)(H,179,221)(H,183,242)(H,184,244)(H,185,243)(H,186,241)(H,188,236)(H,189,240)(H,190,245)(H,191,260)(H,192,223)(H,193,224)(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)(H4,173,174,180)(H4,175,176,181)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
YQNQXEWMGZZXLV-OPJBSWRWSA-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