General Information of the Compound
| Compound ID |
CP0518359
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-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]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C146H194N32O42S4
|
||||||||||||||||||
| Molecular Weight |
3197.608
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[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](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)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(C)C)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](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)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(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C146H194N32O42S4/c1-71(2)49-99(163-135(209)107(59-115(189)190)171-137(211)109(61-117(193)194)173-145(219)121(75(9)179)155-77(11)181)129(203)157-93(41-43-113(185)186)125(199)165-101(53-79-25-17-15-18-26-79)131(205)167-103(55-83-63-151-91-31-23-21-29-89(83)91)133(207)175-111(141(215)169-105(57-85-65-149-69-153-85)139(213)177-119(73(5)6)143(217)159-95(45-47-221-13)127(201)161-97(123(147)197)51-81-33-37-87(183)38-34-81)67-223-224-68-112(142(216)170-106(58-86-66-150-70-154-86)140(214)178-120(74(7)8)144(218)160-96(46-48-222-14)128(202)162-98(124(148)198)52-82-35-39-88(184)40-36-82)176-134(208)104(56-84-64-152-92-32-24-22-30-90(84)92)168-132(206)102(54-80-27-19-16-20-28-80)166-126(200)94(42-44-114(187)188)158-130(204)100(50-72(3)4)164-136(210)108(60-116(191)192)172-138(212)110(62-118(195)196)174-146(220)122(76(10)180)156-78(12)182/h15-40,63-66,69-76,93-112,119-122,151-152,179-180,183-184H,41-62,67-68H2,1-14H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,203)(H,158,204)(H,159,217)(H,160,218)(H,161,201)(H,162,202)(H,163,209)(H,164,210)(H,165,199)(H,166,200)(H,167,205)(H,168,206)(H,169,215)(H,170,216)(H,171,211)(H,172,212)(H,173,219)(H,174,220)(H,175,207)(H,176,208)(H,177,213)(H,178,214)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t75-,76-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,119+,120+,121+,122+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SXHXXPLASGSQEQ-MEGUTAEXSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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