General Information of the Compound
| Compound ID |
CP0524712
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| Compound Name |
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-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-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
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| Structure |
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| Formula |
C158H256N46O46
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| Molecular Weight |
3536.062
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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](CCC(O)=O)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](CCCCN)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/C158H256N46O46/c1-19-81(13)124(152(245)178-84(16)129(222)199-122(79(9)10)150(243)185-95(37-25-29-55-160)133(226)184-100(51-53-119(215)216)136(229)189-105(64-88-42-46-91(208)47-43-88)143(236)188-103(61-77(5)6)141(234)192-109(68-116(166)212)144(237)181-96(38-26-30-56-161)137(230)202-125(82(14)20-2)153(246)195-104(62-78(7)8)142(235)191-108(67-115(165)211)131(224)175-73-118(214)179-101(156(249)250)39-27-31-57-162)201-138(231)99(50-52-114(164)210)183-132(225)94(36-24-28-54-159)180-134(227)97(40-32-58-173-157(168)169)182-140(233)102(60-76(3)4)187-135(228)98(41-33-59-174-158(170)171)186-154(247)126(85(17)206)203-147(240)106(65-89-44-48-92(209)49-45-89)190-145(238)110(69-117(167)213)193-146(239)112(71-121(219)220)197-155(248)127(86(18)207)204-148(241)107(63-87-34-22-21-23-35-87)196-151(244)123(80(11)12)200-128(221)83(15)177-139(232)111(70-120(217)218)194-149(242)113(74-205)198-130(223)93(163)66-90-72-172-75-176-90/h21-23,34-35,42-49,72,75-86,93-113,122-127,205-209H,19-20,24-33,36-41,50-71,73-74,159-163H2,1-18H3,(H2,164,210)(H2,165,211)(H2,166,212)(H2,167,213)(H,172,176)(H,175,224)(H,177,232)(H,178,245)(H,179,214)(H,180,227)(H,181,237)(H,182,233)(H,183,225)(H,184,226)(H,185,243)(H,186,247)(H,187,228)(H,188,236)(H,189,229)(H,190,238)(H,191,235)(H,192,234)(H,193,239)(H,194,242)(H,195,246)(H,196,244)(H,197,248)(H,198,223)(H,199,222)(H,200,221)(H,201,231)(H,202,230)(H,203,240)(H,204,241)(H,215,216)(H,217,218)(H,219,220)(H,249,250)(H4,168,169,173)(H4,170,171,174)/t81-,82-,83-,84-,85+,86+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
PVVANYYBZJJHMT-SPOITFHPSA-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