General Information of the Compound
| Compound ID |
CP0523065
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| Compound Name |
2-[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-oxopentyl]decanoic acid
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| Structure |
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| Formula |
C166H254N42O50
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| Molecular Weight |
3638.102
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| Canonical SMILES |
CCCCCCCCC(CCCCC(=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/C166H254N42O50/c1-18-20-21-22-23-30-43-98(164(257)258)44-31-34-50-123(216)174-63-36-35-47-107(147(240)192-111(58-62-129(224)225)148(241)197-115(68-95-39-26-24-27-40-95)153(246)207-134(88(11)19-2)161(254)186-92(15)140(233)194-117(71-99-74-177-104-46-33-32-45-102(99)104)151(244)196-113(67-85(5)6)152(245)205-132(86(7)8)159(252)193-106(49-38-65-176-166(171)172)143(236)178-76-124(217)187-105(48-37-64-175-165(169)170)142(235)181-79-131(228)229)189-138(231)90(13)183-137(230)89(12)185-146(239)110(55-59-122(168)215)188-125(218)77-179-145(238)109(57-61-128(222)223)191-149(242)112(66-84(3)4)195-150(243)114(70-97-51-53-101(214)54-52-97)198-156(249)119(80-209)201-158(251)121(82-211)202-160(253)133(87(9)10)206-155(248)118(73-130(226)227)199-157(250)120(81-210)203-163(256)136(94(17)213)208-154(247)116(69-96-41-28-25-29-42-96)200-162(255)135(93(16)212)204-126(219)78-180-144(237)108(56-60-127(220)221)190-139(232)91(14)184-141(234)103(167)72-100-75-173-83-182-100/h24-29,32-33,39-42,45-46,51-54,74-75,83-94,98,103,105-121,132-136,177,209-214H,18-23,30-31,34-38,43-44,47-50,55-73,76-82,167H2,1-17H3,(H2,168,215)(H,173,182)(H,174,216)(H,178,236)(H,179,238)(H,180,237)(H,181,235)(H,183,230)(H,184,234)(H,185,239)(H,186,254)(H,187,217)(H,188,218)(H,189,231)(H,190,232)(H,191,242)(H,192,240)(H,193,252)(H,194,233)(H,195,243)(H,196,244)(H,197,241)(H,198,249)(H,199,250)(H,200,255)(H,201,251)(H,202,253)(H,203,256)(H,204,219)(H,205,245)(H,206,248)(H,207,246)(H,208,247)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,257,258)(H4,169,170,175)(H4,171,172,176)/t88-,89-,90-,91-,92-,93+,94+,98?,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,132-,133-,134-,135-,136-/m0/s1
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| InChIKey |
KDLINQJZCUBCHQ-MXFVBZROSA-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