General Information of the Compound
| Compound ID |
CP0962289
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C156H242N54O43S
|
||||||||||||||||||
| Molecular Weight |
3594.054
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C156H242N54O43S/c1-13-76(5)119(146(248)193-99(36-24-53-177-156(169)170)149(251)208-54-26-39-110(208)143(245)203-118(75(3)4)144(246)180-68-114(220)187-93(33-21-50-174-153(163)164)130(232)194-100(124(160)226)58-83-28-16-15-17-29-83)202-115(221)70-179-128(230)92(32-20-49-173-152(161)162)186-113(219)69-181-145(247)121(80(9)213)205-138(240)101(59-84-40-42-88(216)43-41-84)197-135(237)102(60-85-65-178-91-31-19-18-30-89(85)91)195-126(228)79(8)185-141(243)108-37-25-55-209(108)150(252)106(63-112(159)218)200-147(249)120(77(6)14-2)204-139(241)105(64-117(224)225)199-142(244)109-38-27-56-210(109)151(253)123(82(11)215)207-133(235)95(35-23-52-176-155(167)168)192-148(250)122(81(10)214)206-134(236)97(45-47-116(222)223)189-132(234)98(48-57-254-12)191-140(242)107(72-212)201-137(239)104(62-87-67-172-74-183-87)198-131(233)96(44-46-111(158)217)190-136(238)103(61-86-66-171-73-182-86)196-125(227)78(7)184-129(231)94(34-22-51-175-154(165)166)188-127(229)90(157)71-211/h15-19,28-31,40-43,65-67,73-82,90,92-110,118-123,178,211-216H,13-14,20-27,32-39,44-64,68-72,157H2,1-12H3,(H2,158,217)(H2,159,218)(H2,160,226)(H,171,182)(H,172,183)(H,179,230)(H,180,246)(H,181,247)(H,184,231)(H,185,243)(H,186,219)(H,187,220)(H,188,229)(H,189,234)(H,190,238)(H,191,242)(H,192,250)(H,193,248)(H,194,232)(H,195,228)(H,196,227)(H,197,237)(H,198,233)(H,199,244)(H,200,249)(H,201,239)(H,202,221)(H,203,245)(H,204,241)(H,205,240)(H,206,236)(H,207,235)(H,222,223)(H,224,225)(H4,161,162,173)(H4,163,164,174)(H4,165,166,175)(H4,167,168,176)(H4,169,170,177)/t76-,77-,78-,79-,80+,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121-,122-,123-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YDFMYFJFSSHEKV-VQTQEVDUSA-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