General Information of the Compound
| Compound ID |
CP0403624
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| Compound Name |
7-[[(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-carboxyundecanoylamino)-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]-7-oxo-2-pentylheptanoic acid
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| Structure |
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| Formula |
C175H268N40O53
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| Molecular Weight |
3780.296
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| Canonical SMILES |
CCCCCC(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(CCCCC)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/C175H268N40O53/c1-19-22-26-47-105(173(265)266)49-32-36-56-131(223)181-70-40-38-53-114(152(244)185-83-133(225)194-113(55-42-72-183-175(178)179)151(243)188-86-140(236)237)200-168(260)141(93(8)9)212-161(253)121(74-92(6)7)203-160(252)125(78-107-81-184-112-52-35-34-51-110(107)112)201-149(241)99(16)193-170(262)143(95(12)21-3)214-162(254)123(75-102-43-28-24-29-44-102)204-157(249)119(65-69-138(232)233)199-156(248)115(54-39-41-71-182-132(224)57-37-33-50-106(174(267)268)48-27-23-20-2)196-147(239)97(14)190-146(238)96(13)192-155(247)118(62-66-130(177)222)195-134(226)84-186-154(246)117(64-68-137(230)231)198-158(250)120(73-91(4)5)202-159(251)122(77-104-58-60-109(221)61-59-104)205-165(257)127(87-216)208-167(259)129(89-218)209-169(261)142(94(10)11)213-164(256)126(80-139(234)235)206-166(258)128(88-217)210-172(264)145(101(18)220)215-163(255)124(76-103-45-30-25-31-46-103)207-171(263)144(100(17)219)211-135(227)85-187-153(245)116(63-67-136(228)229)197-148(240)98(15)191-150(242)111(176)79-108-82-180-90-189-108/h24-25,28-31,34-35,43-46,51-52,58-61,81-82,90-101,105-106,111,113-129,141-145,184,216-221H,19-23,26-27,32-33,36-42,47-50,53-57,62-80,83-89,176H2,1-18H3,(H2,177,222)(H,180,189)(H,181,223)(H,182,224)(H,185,244)(H,186,246)(H,187,245)(H,188,243)(H,190,238)(H,191,242)(H,192,247)(H,193,262)(H,194,225)(H,195,226)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H,267,268)(H4,178,179,183)/t95-,96-,97-,98-,99-,100+,101+,105?,106?,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,141-,142-,143-,144-,145-/m0/s1
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| InChIKey |
JCQBHLJHDDPFTH-NRPPAUEOSA-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