General Information of the Compound
| Compound ID |
CP0401218
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| Compound Name |
5-[[(5S)-5-[[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]-6-[[(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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C173H269N45O50
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| Molecular Weight |
3779.32
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)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)C(O)=O
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| InChI |
InChI=1S/C173H269N45O50/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-55-129(226)198-117(170(267)268)60-64-128(225)182-68-41-40-51-112(152(249)194-95(12)143(240)192-96(13)144(241)199-113(54-44-71-185-173(179)180)153(250)202-116(63-67-135(234)235)154(251)207-121(74-101-45-33-31-34-46-101)159(256)217-140(94(11)19-2)167(264)195-98(15)146(243)204-123(77-104-80-186-109-50-39-38-49-107(104)109)157(254)206-119(73-91(5)6)158(255)215-138(92(7)8)165(262)203-111(53-43-70-184-172(177)178)149(246)187-82-130(227)196-110(52-42-69-183-171(175)176)148(245)190-85-137(238)239)197-131(228)83-188-151(248)115(62-66-134(232)233)201-155(252)118(72-90(3)4)205-156(253)120(76-103-56-58-106(224)59-57-103)208-162(259)125(86-219)211-164(261)127(88-221)212-166(263)139(93(9)10)216-161(258)124(79-136(236)237)209-163(260)126(87-220)213-169(266)142(100(17)223)218-160(257)122(75-102-47-35-32-36-48-102)210-168(265)141(99(16)222)214-132(229)84-189-150(247)114(61-65-133(230)231)200-145(242)97(14)193-147(244)108(174)78-105-81-181-89-191-105/h31-36,38-39,45-50,56-59,80-81,89-100,108,110-127,138-142,186,219-224H,18-30,37,40-44,51-55,60-79,82-88,174H2,1-17H3,(H,181,191)(H,182,225)(H,187,246)(H,188,248)(H,189,247)(H,190,245)(H,192,240)(H,193,244)(H,194,249)(H,195,264)(H,196,227)(H,197,228)(H,198,226)(H,199,241)(H,200,242)(H,201,252)(H,202,250)(H,203,262)(H,204,243)(H,205,253)(H,206,254)(H,207,251)(H,208,259)(H,209,260)(H,210,265)(H,211,261)(H,212,263)(H,213,266)(H,214,229)(H,215,255)(H,216,258)(H,217,256)(H,218,257)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,267,268)(H4,175,176,183)(H4,177,178,184)(H4,179,180,185)/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-,127-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
JSACMEPZKXJSAX-WIVRUBKVSA-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