General Information of the Compound
| Compound ID |
CP0402353
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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]-3-phenylpropanoyl]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]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C146H194N32O42S4
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| Molecular Weight |
3197.608
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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](Cc1ccccc1)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@@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](Cc1ccccc1)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](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C146H194N32O42S4/c1-13-75(7)121(145(219)159-95(45-47-221-11)127(201)161-97(123(147)197)51-81-33-37-87(183)38-34-81)177-139(213)105(57-85-65-149-71-153-85)169-143(217)113(175-133(207)103(55-83-63-151-91-31-23-21-29-89(83)91)167-131(205)101(53-79-25-17-15-18-26-79)165-125(199)93(41-43-115(185)186)157-129(203)99(49-73(3)4)163-135(209)107(59-117(189)190)171-137(211)109(61-119(193)194)173-141(215)111(67-179)155-77(9)181)69-223-224-70-114(144(218)170-106(58-86-66-150-72-154-86)140(214)178-122(76(8)14-2)146(220)160-96(46-48-222-12)128(202)162-98(124(148)198)52-82-35-39-88(184)40-36-82)176-134(208)104(56-84-64-152-92-32-24-22-30-90(84)92)168-132(206)102(54-80-27-19-16-20-28-80)166-126(200)94(42-44-116(187)188)158-130(204)100(50-74(5)6)164-136(210)108(60-118(191)192)172-138(212)110(62-120(195)196)174-142(216)112(68-180)156-78(10)182/h15-40,63-66,71-76,93-114,121-122,151-152,179-180,183-184H,13-14,41-62,67-70H2,1-12H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,203)(H,158,204)(H,159,219)(H,160,220)(H,161,201)(H,162,202)(H,163,209)(H,164,210)(H,165,199)(H,166,200)(H,167,205)(H,168,206)(H,169,217)(H,170,218)(H,171,211)(H,172,212)(H,173,215)(H,174,216)(H,175,207)(H,176,208)(H,177,213)(H,178,214)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t75-,76-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-/m0/s1
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| InChIKey |
JEWVTDMHIHBTLD-AOPFNIMTSA-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