General Information of the Compound
| Compound ID |
CP0463825
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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)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(1S)-4-carbamimidamido-1-carboxybutyl]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]-5,5,5-trifluoro-1-oxo-4-(trifluoromethyl)pentan-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-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-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C146H221F6N39O46
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| Molecular Weight |
3372.589
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)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)[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)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(O)=O
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| InChI |
InChI=1S/C146H221F6N39O46/c1-17-71(10)114(140(233)169-75(14)120(213)177-97(54-80-58-161-85-31-22-21-30-83(80)85)130(223)179-94(51-68(4)5)131(224)188-112(69(6)7)138(231)176-86(32-23-25-47-153)122(215)162-61-106(200)171-92(143(236)237)34-27-49-160-144(157)158)190-133(226)98(56-103(145(147,148)149)146(150,151)152)181-127(220)91(42-46-110(206)207)175-126(219)87(33-24-26-48-154)172-118(211)73(12)166-117(210)72(11)168-125(218)90(39-43-104(156)198)170-105(199)60-163-124(217)89(41-45-109(204)205)174-128(221)93(50-67(2)3)178-129(222)95(53-79-35-37-82(197)38-36-79)180-135(228)100(63-192)184-137(230)102(65-194)185-139(232)113(70(8)9)189-134(227)99(57-111(208)209)182-136(229)101(64-193)186-142(235)116(77(16)196)191-132(225)96(52-78-28-19-18-20-29-78)183-141(234)115(76(15)195)187-107(201)62-164-123(216)88(40-44-108(202)203)173-119(212)74(13)167-121(214)84(155)55-81-59-159-66-165-81/h18-22,28-31,35-38,58-59,66-77,84,86-103,112-116,161,192-197H,17,23-27,32-34,39-57,60-65,153-155H2,1-16H3,(H2,156,198)(H,159,165)(H,162,215)(H,163,217)(H,164,216)(H,166,210)(H,167,214)(H,168,218)(H,169,233)(H,170,199)(H,171,200)(H,172,211)(H,173,212)(H,174,221)(H,175,219)(H,176,231)(H,177,213)(H,178,222)(H,179,223)(H,180,228)(H,181,220)(H,182,229)(H,183,234)(H,184,230)(H,185,232)(H,186,235)(H,187,201)(H,188,224)(H,189,227)(H,190,226)(H,191,225)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,236,237)(H4,157,158,160)/t71-,72-,73-,74-,75-,76+,77+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,112-,113-,114-,115-,116-/m0/s1
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| InChIKey |
OGMRMKHIIIHCJS-USUATIKRSA-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