General Information of the Compound
| Compound ID |
CP0408864
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-5-[[(5S)-5-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(heptadecanoylamino)-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C204H320N56O65
|
||||||||||||||||||
| Molecular Weight |
4597.131
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C204H320N56O65/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-32-62-155(275)228-129(201(322)323)66-71-154(274)217-75-40-37-55-122(230-177(298)127(65-70-152(210)272)236-173(294)120(53-35-38-73-205)233-189(310)141(100-263)249-181(302)131(83-107(5)6)239-183(304)137(90-162(284)285)245-191(312)144(103-266)252-197(318)166(112(11)269)256-187(308)133(85-114-49-30-27-31-50-114)246-196(317)165(111(10)268)254-158(278)96-223-169(290)125(63-68-150(208)270)235-188(309)140(99-262)247-168(289)118(207)87-116-93-216-105-225-116)176(297)243-138(91-163(286)287)185(306)250-142(101-264)190(311)234-124(57-42-77-219-204(214)215)174(295)231-123(56-41-76-218-203(212)213)172(293)227-109(8)167(288)229-126(64-69-151(209)271)178(299)244-136(89-161(282)283)184(305)240-132(84-113-47-28-26-29-48-113)186(307)255-164(108(7)13-2)195(316)237-128(67-72-160(280)281)179(300)241-134(86-115-92-220-119-52-34-33-51-117(115)119)182(303)238-130(82-106(3)4)180(301)232-121(54-36-39-74-206)175(296)242-135(88-153(211)273)170(291)222-94-156(276)221-97-159(279)257-78-43-58-146(257)193(314)251-143(102-265)192(313)248-139(98-261)171(292)224-95-157(277)226-110(9)198(319)259-80-45-60-148(259)200(321)260-81-46-61-149(260)199(320)258-79-44-59-147(258)194(315)253-145(104-267)202(324)325/h26-31,33-34,47-52,92-93,105-112,118,120-149,164-166,220,261-269H,12-25,32,35-46,53-91,94-104,205-207H2,1-11H3,(H2,208,270)(H2,209,271)(H2,210,272)(H2,211,273)(H,216,225)(H,217,274)(H,221,276)(H,222,291)(H,223,290)(H,224,292)(H,226,277)(H,227,293)(H,228,275)(H,229,288)(H,230,298)(H,231,295)(H,232,301)(H,233,310)(H,234,311)(H,235,309)(H,236,294)(H,237,316)(H,238,303)(H,239,304)(H,240,305)(H,241,300)(H,242,296)(H,243,297)(H,244,299)(H,245,312)(H,246,317)(H,247,289)(H,248,313)(H,249,302)(H,250,306)(H,251,314)(H,252,318)(H,253,315)(H,254,278)(H,255,307)(H,256,308)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,322,323)(H,324,325)(H4,212,213,218)(H4,214,215,219)/t108-,109-,110-,111+,112+,118-,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-,146-,147-,148-,149-,164-,165-,166-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RSGXNBNOELOPOX-MTGHLJTASA-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