General Information of the Compound
| Compound ID |
CP0383102
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C143H204N32O42S4
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| Molecular Weight |
3171.655
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C143H204N32O42S4/c1-19-72(11)116(140(214)157-92(41-44-218-17)124(198)159-95(120(144)194)51-78-29-33-84(180)34-30-78)174-137(211)103(55-82-63-146-66-150-82)167-126(200)94(156-131(205)101(53-80-61-148-88-27-23-21-25-86(80)88)165-129(203)99(49-70(7)8)161-122(196)90(37-39-110(182)183)154-127(201)97(47-68(3)4)163-133(207)105(57-112(186)187)169-135(209)107(59-114(190)191)171-142(216)118(74(13)176)152-76(15)178)43-46-220-221-65-109(139(213)168-104(56-83-64-147-67-151-83)138(212)175-117(73(12)20-2)141(215)158-93(42-45-219-18)125(199)160-96(121(145)195)52-79-31-35-85(181)36-32-79)173-132(206)102(54-81-62-149-89-28-24-22-26-87(81)89)166-130(204)100(50-71(9)10)162-123(197)91(38-40-111(184)185)155-128(202)98(48-69(5)6)164-134(208)106(58-113(188)189)170-136(210)108(60-115(192)193)172-143(217)119(75(14)177)153-77(16)179/h21-36,61-64,66-75,90-109,116-119,148-149,176-177,180-181H,19-20,37-60,65H2,1-18H3,(H2,144,194)(H2,145,195)(H,146,150)(H,147,151)(H,152,178)(H,153,179)(H,154,201)(H,155,202)(H,156,205)(H,157,214)(H,158,215)(H,159,198)(H,160,199)(H,161,196)(H,162,197)(H,163,207)(H,164,208)(H,165,203)(H,166,204)(H,167,200)(H,168,213)(H,169,209)(H,170,210)(H,171,216)(H,172,217)(H,173,206)(H,174,211)(H,175,212)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/t72-,73-,74+,75-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,116-,117-,118-,119-/m0/s1
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| InChIKey |
ZGJMPCAVMCOZOO-MNHSBSNESA-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