General Information of the Compound
| Compound ID |
CP0404050
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]-5-(diaminomethylideneamino)-1-oxopentan-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-[4-(hexadecanoylamino)butanoylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C171H265N43O49
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| Molecular Weight |
3707.253
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC(=O)NCCCC[C@H](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(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C171H265N43O49/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-54-128(222)180-69-44-55-129(223)179-68-41-40-51-112(153(247)198-116(63-67-135(231)232)154(248)203-120(74-101-45-33-31-34-46-101)159(253)213-140(94(11)19-2)167(261)192-98(15)146(240)200-122(77-104-80-183-109-50-39-38-49-107(104)109)157(251)202-118(73-91(5)6)158(252)211-138(92(7)8)165(259)199-111(53-43-71-182-171(176)177)149(243)184-82-130(224)193-110(52-42-70-181-170(174)175)148(242)187-85-137(235)236)195-144(238)96(13)189-143(237)95(12)191-152(246)115(60-64-127(173)221)194-131(225)83-185-151(245)114(62-66-134(229)230)197-155(249)117(72-90(3)4)201-156(250)119(76-103-56-58-106(220)59-57-103)204-162(256)124(86-215)207-164(258)126(88-217)208-166(260)139(93(9)10)212-161(255)123(79-136(233)234)205-163(257)125(87-216)209-169(263)142(100(17)219)214-160(254)121(75-102-47-35-32-36-48-102)206-168(262)141(99(16)218)210-132(226)84-186-150(244)113(61-65-133(227)228)196-145(239)97(14)190-147(241)108(172)78-105-81-178-89-188-105/h31-36,38-39,45-50,56-59,80-81,89-100,108,110-126,138-142,183,215-220H,18-30,37,40-44,51-55,60-79,82-88,172H2,1-17H3,(H2,173,221)(H,178,188)(H,179,223)(H,180,222)(H,184,243)(H,185,245)(H,186,244)(H,187,242)(H,189,237)(H,190,241)(H,191,246)(H,192,261)(H,193,224)(H,194,225)(H,195,238)(H,196,239)(H,197,249)(H,198,247)(H,199,259)(H,200,240)(H,201,250)(H,202,251)(H,203,248)(H,204,256)(H,205,257)(H,206,262)(H,207,258)(H,208,260)(H,209,263)(H,210,226)(H,211,252)(H,212,255)(H,213,253)(H,214,254)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,174,175,181)(H4,176,177,182)/t94-,95-,96-,97-,98-,99+,100+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
UXZNMMDHVMDDBY-XONFNMTASA-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