General Information of the Compound
| Compound ID |
CP0477457
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(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]-6-aminohexanoyl]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]-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C144H212N34O38S4
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| Molecular Weight |
3155.748
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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](CCCCN)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](CCCCN)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/C144H212N34O38S4/c1-19-75(11)117(141(213)159-95(43-47-217-17)125(197)161-97(121(147)193)53-81-35-39-87(183)40-36-81)177-137(209)105(57-85-65-149-69-153-85)169-139(211)111(175-131(203)103(55-83-63-151-91-31-23-21-29-89(83)91)167-129(201)101(51-73(7)8)163-123(195)93(33-25-27-45-145)157-127(199)99(49-71(3)4)165-133(205)107(59-113(185)186)171-135(207)109(61-115(189)190)173-143(215)119(77(13)179)155-79(15)181)67-219-220-68-112(140(212)170-106(58-86-66-150-70-154-86)138(210)178-118(76(12)20-2)142(214)160-96(44-48-218-18)126(198)162-98(122(148)194)54-82-37-41-88(184)42-38-82)176-132(204)104(56-84-64-152-92-32-24-22-30-90(84)92)168-130(202)102(52-74(9)10)164-124(196)94(34-26-28-46-146)158-128(200)100(50-72(5)6)166-134(206)108(60-114(187)188)172-136(208)110(62-116(191)192)174-144(216)120(78(14)180)156-80(16)182/h21-24,29-32,35-42,63-66,69-78,93-112,117-120,151-152,179-180,183-184H,19-20,25-28,33-34,43-62,67-68,145-146H2,1-18H3,(H2,147,193)(H2,148,194)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,199)(H,158,200)(H,159,213)(H,160,214)(H,161,197)(H,162,198)(H,163,195)(H,164,196)(H,165,205)(H,166,206)(H,167,201)(H,168,202)(H,169,211)(H,170,212)(H,171,207)(H,172,208)(H,173,215)(H,174,216)(H,175,203)(H,176,204)(H,177,209)(H,178,210)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/t75-,76-,77-,78-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-,119-,120-/m0/s1
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| InChIKey |
LXSYQNFMNWJJNP-VJAFACETSA-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