General Information of the Compound
| Compound ID |
CP0405319
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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-[(1-hexadecanoylpiperidine-4-carbonyl)amino]-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 |
C173H267N43O49
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| Molecular Weight |
3733.291
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N1CCC(CC1)C(=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/C173H267N43O49/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-133(227)216-71-66-105(67-72-216)148(242)181-68-41-40-50-114(155(249)199-118(61-65-136(232)233)156(250)204-122(75-102-44-33-31-34-45-102)161(255)214-141(95(11)19-2)169(263)193-99(15)147(241)201-124(78-106-81-184-111-49-39-38-48-109(106)111)159(253)203-120(74-92(5)6)160(254)212-139(93(7)8)167(261)200-113(52-43-70-183-173(178)179)151(245)185-83-130(224)194-112(51-42-69-182-172(176)177)150(244)188-86-138(236)237)196-145(239)97(13)190-144(238)96(12)192-154(248)117(58-62-129(175)223)195-131(225)84-186-153(247)116(60-64-135(230)231)198-157(251)119(73-91(3)4)202-158(252)121(77-104-54-56-108(222)57-55-104)205-164(258)126(87-217)208-166(260)128(89-219)209-168(262)140(94(9)10)213-163(257)125(80-137(234)235)206-165(259)127(88-218)210-171(265)143(101(17)221)215-162(256)123(76-103-46-35-32-36-47-103)207-170(264)142(100(16)220)211-132(226)85-187-152(246)115(59-63-134(228)229)197-146(240)98(14)191-149(243)110(174)79-107-82-180-90-189-107/h31-36,38-39,44-49,54-57,81-82,90-101,105,110,112-128,139-143,184,217-222H,18-30,37,40-43,50-53,58-80,83-89,174H2,1-17H3,(H2,175,223)(H,180,189)(H,181,242)(H,185,245)(H,186,247)(H,187,246)(H,188,244)(H,190,238)(H,191,243)(H,192,248)(H,193,263)(H,194,224)(H,195,225)(H,196,239)(H,197,240)(H,198,251)(H,199,249)(H,200,261)(H,201,241)(H,202,252)(H,203,253)(H,204,250)(H,205,258)(H,206,259)(H,207,264)(H,208,260)(H,209,262)(H,210,265)(H,211,226)(H,212,254)(H,213,257)(H,214,255)(H,215,256)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,176,177,182)(H4,178,179,183)/t95-,96-,97-,98-,99-,100+,101+,110-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
CHFSUBAWCSEVOL-IHHOTKDMSA-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