General Information of the Compound
| Compound ID |
CP0945054
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| Compound Name |
(4S)-4-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[3-[[2-(4-propyltriazol-1-yl)acetyl]amino]propanoylamino]butanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C141H224N42O51
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| Molecular Weight |
3323.586
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| Canonical SMILES |
CCCc1cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn1
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| InChI |
InChI=1S/C141H224N42O51/c1-15-20-72-58-183(182-181-72)59-107(198)153-46-44-106(197)155-91(53-102(147)193)129(222)173-94(56-105(150)196)132(225)170-89(51-71-22-24-74(188)25-23-71)135(228)180-115(70(14)187)141(234)177-97(62-186)138(231)169-88(50-67(10)11)134(227)179-114(69(13)17-3)140(233)174-90(52-73-57-152-63-154-73)128(221)176-96(61-185)137(230)168-87(49-66(8)9)133(226)178-113(68(12)16-2)139(232)165-84(34-43-112(207)208)123(216)161-83(33-42-111(205)206)126(219)175-95(60-184)136(229)164-79(29-38-101(146)192)124(217)172-93(55-104(149)195)130(223)162-78(28-37-100(145)191)120(213)157-76(26-35-98(143)189)118(211)159-80(30-39-108(199)200)121(214)156-75(21-18-19-45-142)117(210)171-92(54-103(148)194)131(224)163-81(31-40-109(201)202)122(215)158-77(27-36-99(144)190)119(212)160-82(32-41-110(203)204)125(218)167-86(48-65(6)7)127(220)166-85(116(151)209)47-64(4)5/h22-25,57-58,63-70,75-97,113-115,184-188H,15-21,26-56,59-62,142H2,1-14H3,(H2,143,189)(H2,144,190)(H2,145,191)(H2,146,192)(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,196)(H2,151,209)(H,152,154)(H,153,198)(H,155,197)(H,156,214)(H,157,213)(H,158,215)(H,159,211)(H,160,212)(H,161,216)(H,162,223)(H,163,224)(H,164,229)(H,165,232)(H,166,220)(H,167,218)(H,168,230)(H,169,231)(H,170,225)(H,171,210)(H,172,217)(H,173,222)(H,174,233)(H,175,219)(H,176,221)(H,177,234)(H,178,226)(H,179,227)(H,180,228)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)/t68-,69-,70+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,113-,114-,115-/m0/s1
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| InChIKey |
LTTXLXRBVFNUEV-HFBKVKJHSA-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