General Information of the Compound
| Compound ID |
CP0524713
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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,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(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]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]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 |
C156H254N46O45
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| Molecular Weight |
3494.025
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)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)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)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/C156H254N46O45/c1-19-80(13)122(150(242)176-83(16)127(219)197-120(78(9)10)148(240)182-95(38-26-30-54-159)131(223)179-94(37-25-29-53-158)133(225)186-103(62-87-42-46-90(207)47-43-87)140(232)185-101(59-76(5)6)138(230)189-108(67-116(165)212)142(234)196-112(73-204)147(239)200-123(81(14)20-2)151(243)192-102(60-77(7)8)139(231)188-106(65-114(163)210)129(221)173-71-117(213)177-99(154(246)247)39-27-31-55-160)199-135(227)98(50-51-113(162)209)181-130(222)93(36-24-28-52-157)178-132(224)96(40-32-56-171-155(166)167)180-137(229)100(58-75(3)4)184-134(226)97(41-33-57-172-156(168)169)183-152(244)124(84(17)205)201-144(236)104(63-88-44-48-91(208)49-45-88)187-141(233)107(66-115(164)211)190-143(235)110(69-119(216)217)194-153(245)125(85(18)206)202-145(237)105(61-86-34-22-21-23-35-86)193-149(241)121(79(11)12)198-126(218)82(15)175-136(228)109(68-118(214)215)191-146(238)111(72-203)195-128(220)92(161)64-89-70-170-74-174-89/h21-23,34-35,42-49,70,74-85,92-112,120-125,203-208H,19-20,24-33,36-41,50-69,71-73,157-161H2,1-18H3,(H2,162,209)(H2,163,210)(H2,164,211)(H2,165,212)(H,170,174)(H,173,221)(H,175,228)(H,176,242)(H,177,213)(H,178,224)(H,179,223)(H,180,229)(H,181,222)(H,182,240)(H,183,244)(H,184,226)(H,185,232)(H,186,225)(H,187,233)(H,188,231)(H,189,230)(H,190,235)(H,191,238)(H,192,243)(H,193,241)(H,194,245)(H,195,220)(H,196,234)(H,197,219)(H,198,218)(H,199,227)(H,200,239)(H,201,236)(H,202,237)(H,214,215)(H,216,217)(H,246,247)(H4,166,167,171)(H4,168,169,172)/t80-,81-,82-,83-,84+,85+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,120-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
UXHCWAFKEGDQEH-JESRAXDDSA-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