General Information of the Compound
| Compound ID |
CP0474491
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C142H222N40O39S
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| Molecular Weight |
3145.646
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C142H222N40O39S/c1-16-74(10)112(178-107(191)64-156-120(201)101(61-108(192)193)173-134(215)103(66-183)175-119(200)88(146)60-83-63-153-69-157-83)140(221)182-65-82-27-17-18-28-87(82)114(182)139(220)181-113(78(14)186)138(219)174-102(62-109(194)195)132(213)177-105(68-185)135(216)172-100(59-81-38-44-86(189)45-39-81)131(212)176-104(67-184)133(214)164-93(33-26-53-155-142(151)152)126(207)170-98(57-79-34-40-84(187)41-35-79)129(210)163-92(32-25-52-154-141(149)150)124(205)161-89(29-19-22-49-143)122(203)165-94(46-47-106(147)190)127(208)166-95(48-54-222-15)121(202)159-77(13)118(199)179-110(72(6)7)136(217)167-91(31-21-24-51-145)123(204)162-90(30-20-23-50-144)125(206)171-99(58-80-36-42-85(188)43-37-80)130(211)169-97(56-71(4)5)128(209)160-75(11)116(197)158-76(12)117(198)180-111(73(8)9)137(218)168-96(115(148)196)55-70(2)3/h17-18,27-28,34-45,63,69-78,88-105,110-114,183-189H,16,19-26,29-33,46-62,64-68,143-146H2,1-15H3,(H2,147,190)(H2,148,196)(H,153,157)(H,156,201)(H,158,197)(H,159,202)(H,160,209)(H,161,205)(H,162,204)(H,163,210)(H,164,214)(H,165,203)(H,166,208)(H,167,217)(H,168,218)(H,169,211)(H,170,207)(H,171,206)(H,172,216)(H,173,215)(H,174,219)(H,175,200)(H,176,212)(H,177,213)(H,178,191)(H,179,199)(H,180,198)(H,181,220)(H,192,193)(H,194,195)(H4,149,150,154)(H4,151,152,155)/t74-,75-,76-,77-,78+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,110-,111-,112-,113-,114?/m0/s1
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| InChIKey |
LNXKASYHUULXMJ-FGHXNNKMSA-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