General Information of the Compound
| Compound ID |
CP0569709
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C165H249N49O37S
|
||||||||||||||||||
| Molecular Weight |
3543.18
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C165H249N49O37S/c1-84(2)62-115(145(234)197-111(36-25-56-179-163(170)171)141(230)195-112(37-26-57-180-164(172)173)144(233)209-126(81-216)160(249)214-60-29-40-128(214)155(244)206-121(68-96-45-51-103(220)52-46-96)151(240)202-118(65-87(7)8)148(237)207-124(161(250)251)70-98-74-183-108-33-21-19-31-105(98)108)193-131(223)78-185-139(228)114(53-61-252-17)198-147(236)117(64-86(5)6)201-146(235)116(63-85(3)4)194-130(222)77-184-135(224)90(13)189-136(225)91(14)190-140(229)109(35-24-55-178-162(168)169)192-129(221)79-186-156(245)132(88(9)10)211-158(247)134(93(16)217)212-153(242)123(72-100-76-177-83-188-100)205-150(239)120(67-95-43-49-102(219)50-44-95)203-143(232)113(38-27-58-181-165(174)175)199-154(243)127-39-28-59-213(127)159(248)125(80-215)208-137(226)92(15)191-157(246)133(89(11)12)210-152(241)122(71-99-75-176-82-187-99)204-142(231)110(34-22-23-54-166)196-149(238)119(66-94-41-47-101(218)48-42-94)200-138(227)106(167)69-97-73-182-107-32-20-18-30-104(97)107/h18-21,30-33,41-52,73-76,82-93,106,109-128,132-134,182-183,215-220H,22-29,34-40,53-72,77-81,166-167H2,1-17H3,(H,176,187)(H,177,188)(H,184,224)(H,185,228)(H,186,245)(H,189,225)(H,190,229)(H,191,246)(H,192,221)(H,193,223)(H,194,222)(H,195,230)(H,196,238)(H,197,234)(H,198,236)(H,199,243)(H,200,227)(H,201,235)(H,202,240)(H,203,232)(H,204,231)(H,205,239)(H,206,244)(H,207,237)(H,208,226)(H,209,233)(H,210,241)(H,211,247)(H,212,242)(H,250,251)(H4,168,169,178)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t90-,91-,92-,93+,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,132-,133-,134-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SMDFMLJUIAXUPK-LQTGAOIKSA-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 | |||||||||||||||||||
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