General Information of the Compound
| Compound ID |
CP0380947
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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)-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]-2-methylhept-6-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-2-methylhept-6-enoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
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| Structure |
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| Formula |
C163H263N45O44
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| Molecular Weight |
3557.168
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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@@](C)(CCCC=C)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@@](C)(CCCC=C)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/C163H263N45O44/c1-23-27-35-59-162(21,158(251)200-111(71-95-51-55-98(213)56-52-95)143(235)190-107(67-83(7)8)141(233)194-114(75-121(171)217)150(242)208-163(22,60-36-28-24-2)159(252)206-128(88(16)26-4)154(246)196-108(68-84(9)10)142(234)192-112(73-119(169)215)134(226)179-79-122(218)183-105(157(249)250)46-34-39-63-166)207-149(241)103(45-33-38-62-165)188-151(243)125(85(11)12)201-132(224)90(18)182-153(245)127(87(15)25-3)203-138(230)104(57-58-118(168)214)186-135(227)100(44-32-37-61-164)184-136(228)101(47-40-64-177-160(172)173)185-140(232)106(66-82(5)6)189-137(229)102(48-41-65-178-161(174)175)187-155(247)129(91(19)210)204-146(238)109(70-94-49-53-97(212)54-50-94)191-144(236)113(74-120(170)216)193-145(237)116(77-124(221)222)198-156(248)130(92(20)211)205-147(239)110(69-93-42-30-29-31-43-93)197-152(244)126(86(13)14)202-131(223)89(17)181-139(231)115(76-123(219)220)195-148(240)117(80-209)199-133(225)99(167)72-96-78-176-81-180-96/h23-24,29-31,42-43,49-56,78,81-92,99-117,125-130,209-213H,1-2,25-28,32-41,44-48,57-77,79-80,164-167H2,3-22H3,(H2,168,214)(H2,169,215)(H2,170,216)(H2,171,217)(H,176,180)(H,179,226)(H,181,231)(H,182,245)(H,183,218)(H,184,228)(H,185,232)(H,186,227)(H,187,247)(H,188,243)(H,189,229)(H,190,235)(H,191,236)(H,192,234)(H,193,237)(H,194,233)(H,195,240)(H,196,246)(H,197,244)(H,198,248)(H,199,225)(H,200,251)(H,201,224)(H,202,223)(H,203,230)(H,204,238)(H,205,239)(H,206,252)(H,207,241)(H,208,242)(H,219,220)(H,221,222)(H,249,250)(H4,172,173,177)(H4,174,175,178)/t87-,88-,89-,90-,91+,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,125-,126-,127-,128-,129-,130-,162-,163-/m0/s1
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| InChIKey |
RRJLXOHDPYKVSZ-NKVGBDLCSA-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