General Information of the Compound
| Compound ID |
CP0966432
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-3-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C134H233N41O37S
|
||||||||||||||||||
| Molecular Weight |
3042.655
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C134H233N41O37S/c1-22-70(14)103(126(207)149-56-73(17)108(189)172-104(71(15)23-2)130(211)170-93(61-177)111(192)151-59-99(185)155-87(45-51-213-21)118(199)168-96(64-180)125(206)175-106(75(19)181)131(212)165-91(55-77-57-148-79-35-26-25-34-78(77)79)121(202)169-94(62-178)123(204)158-81(36-27-29-46-135)114(195)157-84(40-33-50-147-134(143)144)116(197)167-95(63-179)124(205)162-88(107(138)188)52-65(4)5)173-119(200)85(41-43-97(137)183)156-109(190)74(18)152-112(193)83(39-32-49-146-133(141)142)160-127(208)102(69(12)13)171-122(203)90(54-67(8)9)164-117(198)86(42-44-100(186)187)159-113(194)80(38-31-48-145-132(139)140)154-98(184)58-150-110(191)92(60-176)166-120(201)89(53-66(6)7)163-115(196)82(37-28-30-47-136)161-129(210)105(72(16)24-3)174-128(209)101(68(10)11)153-76(20)182/h25-26,34-35,57,65-75,80-96,101-106,148,176-181H,22-24,27-33,36-56,58-64,135-136H2,1-21H3,(H2,137,183)(H2,138,188)(H,149,207)(H,150,191)(H,151,192)(H,152,193)(H,153,182)(H,154,184)(H,155,185)(H,156,190)(H,157,195)(H,158,204)(H,159,194)(H,160,208)(H,161,210)(H,162,205)(H,163,196)(H,164,198)(H,165,212)(H,166,201)(H,167,197)(H,168,199)(H,169,202)(H,170,211)(H,171,203)(H,172,189)(H,173,200)(H,174,209)(H,175,206)(H,186,187)(H4,139,140,145)(H4,141,142,146)(H4,143,144,147)/t70-,71-,72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,101-,102-,103-,104-,105-,106-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QOWYRYSDISOIIQ-OIBFMVQASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound