General Information of the Compound
| Compound ID |
CP0945055
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-4-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-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-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 |
C133H212N38O50
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| Molecular Weight |
3143.375
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)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
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| InChI |
InChI=1S/C133H212N38O50/c1-15-62(11)105(169-125(213)81(45-60(7)8)159-129(217)90(55-173)167-120(208)84(48-67-53-144-57-145-67)165-132(220)106(63(12)16-2)170-126(214)82(46-61(9)10)160-130(218)91(56-174)168-133(221)107(64(13)175)171-127(215)83(47-66-20-22-68(177)23-21-66)161-124(212)88(52-99(142)185)164-121(209)85(49-96(139)182)146-65(14)176)131(219)156-78(32-41-104(194)195)115(203)152-77(31-40-103(192)193)118(206)166-89(54-172)128(216)155-73(27-36-95(138)181)116(204)163-87(51-98(141)184)122(210)153-72(26-35-94(137)180)112(200)148-70(24-33-92(135)178)110(198)150-74(28-37-100(186)187)113(201)147-69(19-17-18-42-134)109(197)162-86(50-97(140)183)123(211)154-75(29-38-101(188)189)114(202)149-71(25-34-93(136)179)111(199)151-76(30-39-102(190)191)117(205)158-80(44-59(5)6)119(207)157-79(108(143)196)43-58(3)4/h20-23,53,57-64,69-91,105-107,172-175,177H,15-19,24-52,54-56,134H2,1-14H3,(H2,135,178)(H2,136,179)(H2,137,180)(H2,138,181)(H2,139,182)(H2,140,183)(H2,141,184)(H2,142,185)(H2,143,196)(H,144,145)(H,146,176)(H,147,201)(H,148,200)(H,149,202)(H,150,198)(H,151,199)(H,152,203)(H,153,210)(H,154,211)(H,155,216)(H,156,219)(H,157,207)(H,158,205)(H,159,217)(H,160,218)(H,161,212)(H,162,197)(H,163,204)(H,164,209)(H,165,220)(H,166,206)(H,167,208)(H,168,221)(H,169,213)(H,170,214)(H,171,215)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)/t62-,63-,64+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,105-,106-,107-/m0/s1
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| InChIKey |
JHGUPXOJCZAGNO-SZVFQVARSA-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