General Information of the Compound
| Compound ID |
CP0562312
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| Compound Name |
2-[5-[[(5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-6-(carboxymethylamino)-6-oxohexyl]amino]-5-oxopentyl]pentadecanoic acid
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| Structure |
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| Formula |
C171H264N42O50
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| Molecular Weight |
3708.237
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| Canonical SMILES |
CCCCCCCCCCCCCC(CCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C171H264N42O50/c1-18-20-21-22-23-24-25-26-27-28-35-48-103(169(262)263)49-36-39-55-128(221)179-68-41-40-52-110(147(240)186-84-136(233)234)192-129(222)81-183-148(241)111(53-42-69-180-170(174)175)198-164(257)137(91(7)8)210-157(250)118(72-90(5)6)201-156(249)122(76-104-79-182-109-51-38-37-50-107(104)109)199-145(238)97(15)191-166(259)139(93(11)19-2)212-158(251)120(73-100-44-31-29-32-45-100)202-153(246)116(63-67-134(229)230)197-152(245)112(54-43-70-181-171(176)177)194-143(236)95(13)188-142(235)94(12)190-151(244)115(60-64-127(173)220)193-130(223)82-184-150(243)114(62-66-133(227)228)196-154(247)117(71-89(3)4)200-155(248)119(75-102-56-58-106(219)59-57-102)203-161(254)124(85-214)206-163(256)126(87-216)207-165(258)138(92(9)10)211-160(253)123(78-135(231)232)204-162(255)125(86-215)208-168(261)141(99(17)218)213-159(252)121(74-101-46-33-30-34-47-101)205-167(260)140(98(16)217)209-131(224)83-185-149(242)113(61-65-132(225)226)195-144(237)96(14)189-146(239)108(172)77-105-80-178-88-187-105/h29-34,37-38,44-47,50-51,56-59,79-80,88-99,103,108,110-126,137-141,182,214-219H,18-28,35-36,39-43,48-49,52-55,60-78,81-87,172H2,1-17H3,(H2,173,220)(H,178,187)(H,179,221)(H,183,241)(H,184,243)(H,185,242)(H,186,240)(H,188,235)(H,189,239)(H,190,244)(H,191,259)(H,192,222)(H,193,223)(H,194,236)(H,195,237)(H,196,247)(H,197,245)(H,198,257)(H,199,238)(H,200,248)(H,201,249)(H,202,246)(H,203,254)(H,204,255)(H,205,260)(H,206,256)(H,207,258)(H,208,261)(H,209,224)(H,210,250)(H,211,253)(H,212,251)(H,213,252)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,262,263)(H4,174,175,180)(H4,176,177,181)/t93-,94-,95-,96-,97-,98+,99+,103?,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
VQHKJIKTVWFNSO-WQHATGCUSA-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