General Information of the Compound
| Compound ID |
CP0402266
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]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)-2-acetamido-3-hydroxypropanoyl]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-chlorophenyl)-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-chlorophenyl)-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 |
C144H188Cl2N32O40S4
|
||||||||||||||||||
| Molecular Weight |
3206.446
|
||||||||||||||||||
| 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](CO)NC(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(Cl)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](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C144H188Cl2N32O40S4/c1-71(2)47-97(163-133(207)105(57-115(187)188)171-135(209)107(59-117(191)192)173-139(213)109(65-179)155-75(9)181)127(201)157-91(39-41-113(183)184)123(197)165-99(51-77-23-15-13-16-24-77)129(203)167-101(53-81-61-151-89-29-21-19-27-87(81)89)131(205)175-111(141(215)169-103(55-85-63-149-69-153-85)137(211)177-119(73(5)6)143(217)159-93(43-45-219-11)125(199)161-95(121(147)195)49-79-31-35-83(145)36-32-79)67-221-222-68-112(142(216)170-104(56-86-64-150-70-154-86)138(212)178-120(74(7)8)144(218)160-94(44-46-220-12)126(200)162-96(122(148)196)50-80-33-37-84(146)38-34-80)176-132(206)102(54-82-62-152-90-30-22-20-28-88(82)90)168-130(204)100(52-78-25-17-14-18-26-78)166-124(198)92(40-42-114(185)186)158-128(202)98(48-72(3)4)164-134(208)106(58-116(189)190)172-136(210)108(60-118(193)194)174-140(214)110(66-180)156-76(10)182/h13-38,61-64,69-74,91-112,119-120,151-152,179-180H,39-60,65-68H2,1-12H3,(H2,147,195)(H2,148,196)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,201)(H,158,202)(H,159,217)(H,160,218)(H,161,199)(H,162,200)(H,163,207)(H,164,208)(H,165,197)(H,166,198)(H,167,203)(H,168,204)(H,169,215)(H,170,216)(H,171,209)(H,172,210)(H,173,213)(H,174,214)(H,175,205)(H,176,206)(H,177,211)(H,178,212)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VZOWKUCSJWQVQW-NBIMRMOJSA-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