General Information of the Compound
| Compound ID |
CP0489909
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| Compound Name |
(3S)-4-[[(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-(diaminomethylideneamino)-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-(diaminomethylideneamino)-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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-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-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C202H331N63O51S
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| Molecular Weight |
4490.327
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)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
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| InChI |
InChI=1S/C202H331N63O51S/c1-19-109(12)161(261-156(278)99-228-164(282)110(13)232-191(309)149(100-266)258-168(286)125(210)94-120-97-223-103-230-120)197(315)256-146(89-115-41-21-20-22-42-115)190(308)265-162(114(17)269)198(316)257-148(96-157(279)280)189(307)260-151(102-268)193(311)253-145(93-119-60-68-124(273)69-61-119)187(305)259-150(101-267)192(310)243-135(52-39-84-226-201(219)220)179(297)251-143(91-117-56-64-122(271)65-57-117)185(303)242-133(50-37-82-224-199(215)216)175(293)237-128(45-25-32-77-205)172(290)245-138(71-73-153(212)275)181(299)246-139(74-86-317-18)170(288)233-113(16)167(285)262-158(106(6)7)194(312)247-131(48-28-35-80-208)174(292)238-130(47-27-34-79-207)176(294)252-144(92-118-58-66-123(272)67-59-118)186(304)249-141(88-105(4)5)183(301)234-111(14)165(283)231-112(15)166(284)263-159(107(8)9)196(314)255-140(87-104(2)3)169(287)229-98-155(277)235-127(44-24-31-76-204)171(289)239-134(51-38-83-225-200(217)218)178(296)250-142(90-116-54-62-121(270)63-55-116)184(302)241-129(46-26-33-78-206)173(291)244-137(70-72-152(211)274)180(298)240-136(53-40-85-227-202(221)222)182(300)264-160(108(10)11)195(313)248-132(49-29-36-81-209)177(295)254-147(95-154(213)276)188(306)236-126(163(214)281)43-23-30-75-203/h20-22,41-42,54-69,97,103-114,125-151,158-162,266-273H,19,23-40,43-53,70-96,98-102,203-210H2,1-18H3,(H2,211,274)(H2,212,275)(H2,213,276)(H2,214,281)(H,223,230)(H,228,282)(H,229,287)(H,231,283)(H,232,309)(H,233,288)(H,234,301)(H,235,277)(H,236,306)(H,237,293)(H,238,292)(H,239,289)(H,240,298)(H,241,302)(H,242,303)(H,243,310)(H,244,291)(H,245,290)(H,246,299)(H,247,312)(H,248,313)(H,249,304)(H,250,296)(H,251,297)(H,252,294)(H,253,311)(H,254,295)(H,255,314)(H,256,315)(H,257,316)(H,258,286)(H,259,305)(H,260,307)(H,261,278)(H,262,285)(H,263,284)(H,264,300)(H,265,308)(H,279,280)(H4,215,216,224)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t109-,110-,111-,112-,113-,114+,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-,150-,151-,158-,159-,160-,161-,162-/m0/s1
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| InChIKey |
YUPMSEXWUJJYGW-LAUIWMJPSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound