General Information of the Compound
| Compound ID |
CP0432858
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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)-6-amino-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-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]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 |
C155H251N47O47
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| Molecular Weight |
3524.995
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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@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)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(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/C155H251N47O47/c1-15-79(10)122(150(245)193-101(60-76(4)5)139(234)189-105(65-113(163)210)128(223)173-71-116(213)177-99(153(248)249)37-23-28-56-160)200-147(242)111(73-204)197-142(237)107(67-115(165)212)190-138(233)100(59-75(2)3)186-140(235)102(62-85-40-44-88(207)45-41-85)187-134(229)93(35-21-26-54-158)180-131(226)94(36-22-27-55-159)184-148(243)120(77(6)7)198-125(220)80(11)175-129(224)91(33-19-24-52-156)178-135(230)97(48-50-112(162)209)182-130(225)92(34-20-25-53-157)179-132(227)95(38-29-57-171-154(166)167)181-136(231)98(49-51-117(214)215)183-133(228)96(39-30-58-172-155(168)169)185-151(246)123(82(13)205)201-144(239)103(63-86-42-46-89(208)47-43-86)188-141(236)106(66-114(164)211)191-143(238)109(69-119(218)219)195-152(247)124(83(14)206)202-145(240)104(61-84-31-17-16-18-32-84)194-149(244)121(78(8)9)199-126(221)81(12)176-137(232)108(68-118(216)217)192-146(241)110(72-203)196-127(222)90(161)64-87-70-170-74-174-87/h16-18,31-32,40-47,70,74-83,90-111,120-124,203-208H,15,19-30,33-39,48-69,71-73,156-161H2,1-14H3,(H2,162,209)(H2,163,210)(H2,164,211)(H2,165,212)(H,170,174)(H,173,223)(H,175,224)(H,176,232)(H,177,213)(H,178,230)(H,179,227)(H,180,226)(H,181,231)(H,182,225)(H,183,228)(H,184,243)(H,185,246)(H,186,235)(H,187,229)(H,188,236)(H,189,234)(H,190,233)(H,191,238)(H,192,241)(H,193,245)(H,194,244)(H,195,247)(H,196,222)(H,197,237)(H,198,220)(H,199,221)(H,200,242)(H,201,239)(H,202,240)(H,214,215)(H,216,217)(H,218,219)(H,248,249)(H4,166,167,171)(H4,168,169,172)/t79-,80-,81-,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
QUQZXMFDRHLXTF-HBXFPQPYSA-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