General Information of the Compound
| Compound ID |
CP0533592
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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]-3-ethylpentanoyl]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]-3-ethylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]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]-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 |
CCC(CC)[C@H](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](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[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](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(CC)CC)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)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
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| InChI |
InChI=1S/C146H194N32O42S4/c1-13-81(14-2)121(177-137(211)107(61-117(193)194)169-133(207)105(59-115(189)190)171-139(213)109(67-179)155-75(9)181)145(219)157-93(43-45-113(185)186)125(199)163-99(53-77-27-19-17-20-28-77)129(203)165-101(55-83-63-151-91-33-25-23-31-89(83)91)131(205)173-111(141(215)167-103(57-85-65-149-71-153-85)135(209)175-119(73(5)6)143(217)159-95(47-49-221-11)127(201)161-97(123(147)197)51-79-35-39-87(183)40-36-79)69-223-224-70-112(142(216)168-104(58-86-66-150-72-154-86)136(210)176-120(74(7)8)144(218)160-96(48-50-222-12)128(202)162-98(124(148)198)52-80-37-41-88(184)42-38-80)174-132(206)102(56-84-64-152-92-34-26-24-32-90(84)92)166-130(204)100(54-78-29-21-18-22-30-78)164-126(200)94(44-46-114(187)188)158-146(220)122(82(15-3)16-4)178-138(212)108(62-118(195)196)170-134(208)106(60-116(191)192)172-140(214)110(68-180)156-76(10)182/h17-42,63-66,71-74,81-82,93-112,119-122,151-152,179-180,183-184H,13-16,43-62,67-70H2,1-12H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,219)(H,158,220)(H,159,217)(H,160,218)(H,161,201)(H,162,202)(H,163,199)(H,164,200)(H,165,203)(H,166,204)(H,167,215)(H,168,216)(H,169,207)(H,170,208)(H,171,213)(H,172,214)(H,173,205)(H,174,206)(H,175,209)(H,176,210)(H,177,211)(H,178,212)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-,121-,122-/m0/s1
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| InChIKey |
LYJZKBPKVOFVGC-QMBHMSRKSA-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