General Information of the Compound
| Compound ID |
CP0422778
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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]-4-carboxy-1-oxobutan-2-yl]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-[[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-5-yl)propanoyl]amino]propanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]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]acetyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C152H227F6N41O44
|
||||||||||||||||||
| Molecular Weight |
3446.719
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)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)CNC(=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](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C152H227F6N41O44/c1-17-76(10)120(147(241)177-80(14)127(221)184-103(58-86-62-168-91-36-25-24-35-89(86)91)137(231)187-99(54-73(4)5)138(232)196-118(74(6)7)145(239)183-93(37-26-28-50-159)129(223)169-64-111(207)178-92(123(163)217)39-30-52-167-150(164)165)198-139(233)101(55-83-31-20-18-21-32-83)188-135(229)97(46-49-116(213)214)182-134(228)94(38-27-29-51-160)181-125(219)78(12)174-124(218)77(11)176-133(227)96(44-47-110(162)206)180-113(209)65-170-130(224)95(45-48-115(211)212)179-112(208)66-171-131(225)98(53-72(2)3)186-136(230)100(57-85-40-42-88(205)43-41-85)189-142(236)106(68-200)192-144(238)108(70-202)193-146(240)119(75(8)9)197-141(235)105(61-117(215)216)190-143(237)107(69-201)194-149(243)122(82(16)204)199-140(234)102(56-84-33-22-19-23-34-84)191-148(242)121(81(15)203)195-114(210)67-172-132(226)104(60-109(151(153,154)155)152(156,157)158)185-126(220)79(13)175-128(222)90(161)59-87-63-166-71-173-87/h18-25,31-36,40-43,62-63,71-82,90,92-109,118-122,168,200-205H,17,26-30,37-39,44-61,64-70,159-161H2,1-16H3,(H2,162,206)(H2,163,217)(H,166,173)(H,169,223)(H,170,224)(H,171,225)(H,172,226)(H,174,218)(H,175,222)(H,176,227)(H,177,241)(H,178,207)(H,179,208)(H,180,209)(H,181,219)(H,182,228)(H,183,239)(H,184,221)(H,185,220)(H,186,230)(H,187,231)(H,188,229)(H,189,236)(H,190,237)(H,191,242)(H,192,238)(H,193,240)(H,194,243)(H,195,210)(H,196,232)(H,197,235)(H,198,233)(H,199,234)(H,211,212)(H,213,214)(H,215,216)(H4,164,165,167)/t76-,77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RMEGNLGKDABGII-VGRDSOSGSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound