General Information of the Compound
| Compound ID |
CP0521374
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]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)-2-acetamido-3-hydroxypropanoyl]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)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-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 |
C138H194N32O42S4
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| Molecular Weight |
3101.52
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| Canonical SMILES |
CSCC[C@H](NC(=O)[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](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)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](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C138H194N32O42S4/c1-65(2)41-91(157-127(201)99(51-109(181)182)163-129(203)101(53-111(185)186)165-133(207)103(59-171)147-71(13)173)121(195)149-85(33-35-107(177)178)117(191)155-93(43-67(5)6)123(197)159-95(47-75-55-143-83-23-19-17-21-81(75)83)125(199)167-105(135(209)161-97(49-77-57-141-63-145-77)131(205)169-113(69(9)10)137(211)151-87(37-39-213-15)119(193)153-89(115(139)189)45-73-25-29-79(175)30-26-73)61-215-216-62-106(136(210)162-98(50-78-58-142-64-146-78)132(206)170-114(70(11)12)138(212)152-88(38-40-214-16)120(194)154-90(116(140)190)46-74-27-31-80(176)32-28-74)168-126(200)96(48-76-56-144-84-24-20-18-22-82(76)84)160-124(198)94(44-68(7)8)156-118(192)86(34-36-108(179)180)150-122(196)92(42-66(3)4)158-128(202)100(52-110(183)184)164-130(204)102(54-112(187)188)166-134(208)104(60-172)148-72(14)174/h17-32,55-58,63-70,85-106,113-114,143-144,171-172,175-176H,33-54,59-62H2,1-16H3,(H2,139,189)(H2,140,190)(H,141,145)(H,142,146)(H,147,173)(H,148,174)(H,149,195)(H,150,196)(H,151,211)(H,152,212)(H,153,193)(H,154,194)(H,155,191)(H,156,192)(H,157,201)(H,158,202)(H,159,197)(H,160,198)(H,161,209)(H,162,210)(H,163,203)(H,164,204)(H,165,207)(H,166,208)(H,167,199)(H,168,200)(H,169,205)(H,170,206)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-/m0/s1
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| InChIKey |
SQTJMGMNOSPBBC-VKNMXIAGSA-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