General Information of the Compound
| Compound ID |
CP0387834
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-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 |
C197H327N63O53S
|
||||||||||||||||||
| Molecular Weight |
4458.238
|
||||||||||||||||||
| 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](C)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/C197H327N63O53S/c1-19-104(12)156(256-150(273)94-224-165(285)141(90-151(274)275)250-187(307)143(95-261)253-163(283)119(205)88-114-92-218-98-225-114)192(312)229-108(16)162(282)260-157(109(17)264)193(313)252-142(91-152(276)277)185(305)255-145(97-263)188(308)248-139(87-113-55-63-118(268)64-56-113)183(303)254-144(96-262)186(306)238-129(47-36-79-221-196(214)215)175(295)246-137(85-111-51-59-116(266)60-52-111)181(301)237-127(45-34-77-219-194(210)211)171(291)232-122(40-22-29-72-200)168(288)240-132(66-68-147(207)270)177(297)241-133(69-81-314-18)166(286)227-107(15)161(281)257-153(101(6)7)189(309)242-125(43-25-32-75-203)170(290)233-124(42-24-31-74-202)172(292)247-138(86-112-53-61-117(267)62-54-112)182(302)244-135(83-100(4)5)179(299)228-105(13)159(279)226-106(14)160(280)258-154(102(8)9)191(311)251-134(82-99(2)3)164(284)223-93-149(272)230-121(39-21-28-71-199)167(287)234-128(46-35-78-220-195(212)213)174(294)245-136(84-110-49-57-115(265)58-50-110)180(300)236-123(41-23-30-73-201)169(289)239-131(65-67-146(206)269)176(296)235-130(48-37-80-222-197(216)217)178(298)259-155(103(10)11)190(310)243-126(44-26-33-76-204)173(293)249-140(89-148(208)271)184(304)231-120(158(209)278)38-20-27-70-198/h49-64,92,98-109,119-145,153-157,261-268H,19-48,65-91,93-97,198-205H2,1-18H3,(H2,206,269)(H2,207,270)(H2,208,271)(H2,209,278)(H,218,225)(H,223,284)(H,224,285)(H,226,279)(H,227,286)(H,228,299)(H,229,312)(H,230,272)(H,231,304)(H,232,291)(H,233,290)(H,234,287)(H,235,296)(H,236,300)(H,237,301)(H,238,306)(H,239,289)(H,240,288)(H,241,297)(H,242,309)(H,243,310)(H,244,302)(H,245,294)(H,246,295)(H,247,292)(H,248,308)(H,249,293)(H,250,307)(H,251,311)(H,252,313)(H,253,283)(H,254,303)(H,255,305)(H,256,273)(H,257,281)(H,258,280)(H,259,298)(H,260,282)(H,274,275)(H,276,277)(H4,210,211,219)(H4,212,213,220)(H4,214,215,221)(H4,216,217,222)/t104-,105-,106-,107-,108-,109+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,153-,154-,155-,156-,157-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YOLOUBQTAAMZPQ-KJUPVKRSSA-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