General Information of the Compound
| Compound ID |
CP0420942
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| Compound Name |
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,16Z,22S)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(4-aminobutyl)-8-(3-amino-3-oxopropyl)-2-[3-(diaminomethylideneamino)propyl]-11,22-dimethyl-3,6,9,23-tetraoxo-1,4,7,10-tetrazacyclotricos-16-ene-11-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
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| Structure |
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| Formula |
C160H258N46O45
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| Molecular Weight |
3546.101
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCCC\C=C/CCCC[C@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C160H258N46O45/c1-17-85(10)125(151(245)194-105(66-82(4)5)138(232)190-109(71-117(167)214)131(225)177-77-120(217)181-103(154(248)249)44-30-36-62-164)202-146(240)115(79-208)198-141(235)111(73-119(169)216)191-137(231)104(65-81(2)3)187-139(233)106(68-91-47-51-94(211)52-48-91)188-134(228)98(42-28-34-60-162)182-133(227)99(43-29-35-61-163)185-149(243)123(83(6)7)201-129(223)87(12)180-155(250)159(15)57-31-22-20-18-19-21-23-32-58-160(16,156(251)199-100(45-37-63-175-157(170)171)135(229)183-97(41-27-33-59-161)132(226)184-102(148(242)206-159)55-56-116(166)213)205-147(241)101(46-38-64-176-158(172)173)186-152(246)126(88(13)209)203-143(237)107(69-92-49-53-95(212)54-50-92)189-140(234)110(72-118(168)215)192-142(236)113(75-122(220)221)196-153(247)127(89(14)210)204-144(238)108(67-90-39-25-24-26-40-90)195-150(244)124(84(8)9)200-128(222)86(11)179-136(230)112(74-121(218)219)193-145(239)114(78-207)197-130(224)96(165)70-93-76-174-80-178-93/h18-19,24-26,39-40,47-54,76,80-89,96-115,123-127,207-212H,17,20-23,27-38,41-46,55-75,77-79,161-165H2,1-16H3,(H2,166,213)(H2,167,214)(H2,168,215)(H2,169,216)(H,174,178)(H,177,225)(H,179,230)(H,180,250)(H,181,217)(H,182,227)(H,183,229)(H,184,226)(H,185,243)(H,186,246)(H,187,233)(H,188,228)(H,189,234)(H,190,232)(H,191,231)(H,192,236)(H,193,239)(H,194,245)(H,195,244)(H,196,247)(H,197,224)(H,198,235)(H,199,251)(H,200,222)(H,201,223)(H,202,240)(H,203,237)(H,204,238)(H,205,241)(H,206,242)(H,218,219)(H,220,221)(H,248,249)(H4,170,171,175)(H4,172,173,176)/b19-18-/t85-,86-,87-,88+,89+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-,127-,159-,160-/m0/s1
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| InChIKey |
YAVJPQSJCVVIRR-GCRUUAKESA-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