General Information of the Compound
| Compound ID |
CP0479930
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| Compound Name |
2-[5-[[(5S)-5-[[(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]-6-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-(6-carboxypentadecanoylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentyl]undecanoic acid
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| Structure |
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| Formula |
C183H284N40O53
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| Molecular Weight |
3892.512
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| Canonical SMILES |
CCCCCCCCCC(CCCCC(=O)NCCCC[C@H](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](CCCCNC(=O)CCCCC(CCCCCCCCC)C(O)=O)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)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C183H284N40O53/c1-19-22-24-26-28-30-38-55-113(181(273)274)57-40-44-64-139(231)189-78-48-46-61-122(160(252)193-91-141(233)202-121(63-50-80-191-183(186)187)159(251)196-94-148(244)245)208-176(268)149(101(8)9)220-169(261)129(82-100(6)7)211-168(260)133(86-115-89-192-120-60-43-42-59-118(115)120)209-157(249)107(16)201-178(270)151(103(12)21-3)222-170(262)131(83-110-51-34-32-35-52-110)212-165(257)127(73-77-146(240)241)207-164(256)123(62-47-49-79-190-140(232)65-45-41-58-114(182(275)276)56-39-31-29-27-25-23-20-2)204-155(247)105(14)198-154(246)104(13)200-163(255)126(70-74-138(185)230)203-142(234)92-194-162(254)125(72-76-145(238)239)206-166(258)128(81-99(4)5)210-167(259)130(85-112-66-68-117(229)69-67-112)213-173(265)135(95-224)216-175(267)137(97-226)217-177(269)150(102(10)11)221-172(264)134(88-147(242)243)214-174(266)136(96-225)218-180(272)153(109(18)228)223-171(263)132(84-111-53-36-33-37-54-111)215-179(271)152(108(17)227)219-143(235)93-195-161(253)124(71-75-144(236)237)205-156(248)106(15)199-158(250)119(184)87-116-90-188-98-197-116/h32-37,42-43,51-54,59-60,66-69,89-90,98-109,113-114,119,121-137,149-153,192,224-229H,19-31,38-41,44-50,55-58,61-65,70-88,91-97,184H2,1-18H3,(H2,185,230)(H,188,197)(H,189,231)(H,190,232)(H,193,252)(H,194,254)(H,195,253)(H,196,251)(H,198,246)(H,199,250)(H,200,255)(H,201,270)(H,202,233)(H,203,234)(H,204,247)(H,205,248)(H,206,258)(H,207,256)(H,208,268)(H,209,249)(H,210,259)(H,211,260)(H,212,257)(H,213,265)(H,214,266)(H,215,271)(H,216,267)(H,217,269)(H,218,272)(H,219,235)(H,220,261)(H,221,264)(H,222,262)(H,223,263)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,273,274)(H,275,276)(H4,186,187,191)/t103-,104-,105-,106-,107-,108+,109+,113?,114?,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,149-,150-,151-,152-,153-/m0/s1
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| InChIKey |
PAXCWRQCWFTJJH-MOEPDXAQSA-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