General Information of the Compound
| Compound ID |
CP0415185
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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)-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]-5,5,5-trifluoro-1-oxo-4-(trifluoromethyl)pentan-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-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 |
C149H220F6N40O45
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| Molecular Weight |
3405.622
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| Canonical SMILES |
CC(C)C[C@H](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](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)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](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C149H220F6N40O45/c1-70(2)52-96(182-134(228)99(56-82-37-39-85(201)40-38-82)185-140(234)104(66-196)189-142(236)106(68-198)190-144(238)117(73(7)8)194-139(233)103(60-115(212)213)187-141(235)105(67-197)191-146(240)119(79(14)200)195-138(232)100(55-81-30-19-16-20-31-81)188-145(239)118(78(13)199)192-111(205)65-168-127(221)92(42-46-112(206)207)177-123(217)76(11)171-125(219)87(158)58-84-62-163-69-169-84)133(227)178-93(43-47-113(208)209)128(222)167-64-110(204)175-94(41-45-108(159)202)129(223)172-74(9)121(215)170-75(10)122(216)176-91(35-24-26-50-157)130(224)179-95(44-48-114(210)211)131(225)184-98(54-80-28-17-15-18-29-80)135(229)186-102(59-107(148(150,151)152)149(153,154)155)132(226)173-77(12)124(218)181-101(57-83-61-165-88-33-22-21-32-86(83)88)136(230)183-97(53-71(3)4)137(231)193-116(72(5)6)143(237)180-90(34-23-25-49-156)126(220)166-63-109(203)174-89(120(160)214)36-27-51-164-147(161)162/h15-22,28-33,37-40,61-62,69-79,87,89-107,116-119,165,196-201H,23-27,34-36,41-60,63-68,156-158H2,1-14H3,(H2,159,202)(H2,160,214)(H,163,169)(H,166,220)(H,167,222)(H,168,221)(H,170,215)(H,171,219)(H,172,223)(H,173,226)(H,174,203)(H,175,204)(H,176,216)(H,177,217)(H,178,227)(H,179,224)(H,180,237)(H,181,218)(H,182,228)(H,183,230)(H,184,225)(H,185,234)(H,186,229)(H,187,235)(H,188,239)(H,189,236)(H,190,238)(H,191,240)(H,192,205)(H,193,231)(H,194,233)(H,195,232)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,161,162,164)/t74-,75-,76-,77-,78+,79+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,116-,117-,118-,119-/m0/s1
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| InChIKey |
MITKXBCMIRKGAI-WYFSMUMTSA-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