General Information of the Compound
| Compound ID |
CP0402263
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(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-oxopropan-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 |
C142H202N32O42S4
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| Molecular Weight |
3157.628
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[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/C142H202N32O42S4/c1-19-71(11)115(139(213)155-91(41-43-217-17)123(197)157-93(119(143)193)49-77-29-33-83(179)34-30-77)173-135(209)101(53-81-61-145-65-149-81)165-137(211)107(171-129(203)99(51-79-59-147-87-27-23-21-25-85(79)87)163-127(201)97(47-69(7)8)159-121(195)89(37-39-109(181)182)153-125(199)95(45-67(3)4)161-131(205)103(55-111(185)186)167-133(207)105(57-113(189)190)169-141(215)117(73(13)175)151-75(15)177)63-219-220-64-108(138(212)166-102(54-82-62-146-66-150-82)136(210)174-116(72(12)20-2)140(214)156-92(42-44-218-18)124(198)158-94(120(144)194)50-78-31-35-84(180)36-32-78)172-130(204)100(52-80-60-148-88-28-24-22-26-86(80)88)164-128(202)98(48-70(9)10)160-122(196)90(38-40-110(183)184)154-126(200)96(46-68(5)6)162-132(206)104(56-112(187)188)168-134(208)106(58-114(191)192)170-142(216)118(74(14)176)152-76(16)178/h21-36,59-62,65-74,89-108,115-118,147-148,175-176,179-180H,19-20,37-58,63-64H2,1-18H3,(H2,143,193)(H2,144,194)(H,145,149)(H,146,150)(H,151,177)(H,152,178)(H,153,199)(H,154,200)(H,155,213)(H,156,214)(H,157,197)(H,158,198)(H,159,195)(H,160,196)(H,161,205)(H,162,206)(H,163,201)(H,164,202)(H,165,211)(H,166,212)(H,167,207)(H,168,208)(H,169,215)(H,170,216)(H,171,203)(H,172,204)(H,173,209)(H,174,210)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/t71-,72-,73-,74-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-/m0/s1
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| InChIKey |
YLYJVGXDVMNHOS-CTBXZIEYSA-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