General Information of the Compound
| Compound ID |
CP0467326
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C207H333N63O53S
|
||||||||||||||||||
| Molecular Weight |
4584.396
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C207H333N63O53S/c1-18-111(12)166(266-160(283)101-234-174(294)151(97-161(284)285)259-197(317)153(102-271)263-172(292)128(215)95-122-99-228-105-235-122)202(322)261-149(94-121-42-35-41-120-40-19-20-43-127(120)121)195(315)270-167(115(16)274)203(323)262-152(98-162(286)287)194(314)265-155(104-273)198(318)257-148(93-119-61-69-126(278)70-62-119)192(312)264-154(103-272)196(316)247-138(53-38-85-231-206(224)225)184(304)255-146(91-117-57-65-124(276)66-58-117)190(310)246-136(51-36-83-229-204(220)221)180(300)241-131(46-23-30-78-210)177(297)249-141(72-74-157(217)280)186(306)250-142(75-87-324-17)175(295)237-114(15)171(291)267-163(108(6)7)199(319)251-134(49-26-33-81-213)179(299)242-133(48-25-32-80-212)181(301)256-147(92-118-59-67-125(277)68-60-118)191(311)253-144(89-107(4)5)188(308)238-112(13)169(289)236-113(14)170(290)268-164(109(8)9)201(321)260-143(88-106(2)3)173(293)233-100-159(282)239-130(45-22-29-77-209)176(296)243-137(52-37-84-230-205(222)223)183(303)254-145(90-116-55-63-123(275)64-56-116)189(309)245-132(47-24-31-79-211)178(298)248-140(71-73-156(216)279)185(305)244-139(54-39-86-232-207(226)227)187(307)269-165(110(10)11)200(320)252-135(50-27-34-82-214)182(302)258-150(96-158(218)281)193(313)240-129(168(219)288)44-21-28-76-208/h19-20,35,40-43,55-70,99,105-115,128-155,163-167,271-278H,18,21-34,36-39,44-54,71-98,100-104,208-215H2,1-17H3,(H2,216,279)(H2,217,280)(H2,218,281)(H2,219,288)(H,228,235)(H,233,293)(H,234,294)(H,236,289)(H,237,295)(H,238,308)(H,239,282)(H,240,313)(H,241,300)(H,242,299)(H,243,296)(H,244,305)(H,245,309)(H,246,310)(H,247,316)(H,248,298)(H,249,297)(H,250,306)(H,251,319)(H,252,320)(H,253,311)(H,254,303)(H,255,304)(H,256,301)(H,257,318)(H,258,302)(H,259,317)(H,260,321)(H,261,322)(H,262,323)(H,263,292)(H,264,312)(H,265,314)(H,266,283)(H,267,291)(H,268,290)(H,269,307)(H,270,315)(H,284,285)(H,286,287)(H4,220,221,229)(H4,222,223,230)(H4,224,225,231)(H4,226,227,232)/t111-,112-,113-,114-,115+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,163-,164-,165-,166-,167-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WQEVKNHXFQPPOA-XEAYIVDLSA-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