General Information of the Compound
| Compound ID |
CP0494013
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-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 |
C148H198N32O42S4
|
||||||||||||||||||
| Molecular Weight |
3225.662
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](CC(C)(C)C)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](CC(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](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C148H198N32O42S4/c1-75(2)49-99(165-137(213)107(59-119(191)192)173-139(215)109(61-121(195)196)175-143(219)113(69-181)157-77(5)183)129(205)159-93(41-43-117(187)188)125(201)167-101(53-79-25-17-15-18-26-79)131(207)169-103(55-83-65-153-91-31-23-21-29-89(83)91)133(209)179-115(145(221)171-105(57-85-67-151-73-155-85)135(211)177-111(63-147(7,8)9)141(217)161-95(45-47-223-13)127(203)163-97(123(149)199)51-81-33-37-87(185)38-34-81)71-225-226-72-116(146(222)172-106(58-86-68-152-74-156-86)136(212)178-112(64-148(10,11)12)142(218)162-96(46-48-224-14)128(204)164-98(124(150)200)52-82-35-39-88(186)40-36-82)180-134(210)104(56-84-66-154-92-32-24-22-30-90(84)92)170-132(208)102(54-80-27-19-16-20-28-80)168-126(202)94(42-44-118(189)190)160-130(206)100(50-76(3)4)166-138(214)108(60-120(193)194)174-140(216)110(62-122(197)198)176-144(220)114(70-182)158-78(6)184/h15-40,65-68,73-76,93-116,153-154,181-182,185-186H,41-64,69-72H2,1-14H3,(H2,149,199)(H2,150,200)(H,151,155)(H,152,156)(H,157,183)(H,158,184)(H,159,205)(H,160,206)(H,161,217)(H,162,218)(H,163,203)(H,164,204)(H,165,213)(H,166,214)(H,167,201)(H,168,202)(H,169,207)(H,170,208)(H,171,221)(H,172,222)(H,173,215)(H,174,216)(H,175,219)(H,176,220)(H,177,211)(H,178,212)(H,179,209)(H,180,210)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112+,113-,114-,115-,116-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WOAZUDVCUVAPJS-COPICILBSA-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