General Information of the Compound
| Compound ID |
CP0424356
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| Compound Name |
(3S)-4-[[2-[[(2S)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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
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| Structure |
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| Formula |
C200H325N63O53S
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| Molecular Weight |
4492.255
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)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/C200H325N63O53S/c1-102(2)84-137(167(287)227-97-154(276)233-124(41-21-28-73-202)170(290)237-131(48-35-80-223-198(215)216)177(297)249-139(87-113-51-59-118(268)60-52-113)183(303)239-126(43-23-30-75-204)172(292)242-134(67-69-150(209)272)179(299)238-133(50-37-82-225-200(219)220)181(301)262-159(106(9)10)194(314)246-129(46-26-33-78-207)176(296)253-144(92-152(211)274)187(307)234-123(161(212)281)40-20-27-72-201)255-195(315)158(105(7)8)261-164(284)109(13)230-162(282)108(12)232-182(302)138(85-103(3)4)248-185(305)141(89-115-55-63-120(270)64-56-115)251-175(295)127(44-24-31-76-205)236-173(293)128(45-25-32-77-206)245-193(313)157(104(5)6)260-165(285)110(14)231-169(289)136(71-83-317-16)244-180(300)135(68-70-151(210)273)243-171(291)125(42-22-29-74-203)235-174(294)130(47-34-79-222-197(213)214)240-184(304)140(88-114-53-61-119(269)62-54-114)250-178(298)132(49-36-81-224-199(217)218)241-190(310)148(99-265)258-186(306)142(90-116-57-65-121(271)66-58-116)252-192(312)149(100-266)259-188(308)146(94-156(279)280)256-196(316)160(111(15)267)263-189(309)143(86-112-38-18-17-19-39-112)247-163(283)107(11)229-153(275)96-226-168(288)145(93-155(277)278)254-191(311)147(98-264)257-166(286)122(208)91-117-95-221-101-228-117/h17-19,38-39,51-66,95,101-111,122-149,157-160,264-271H,20-37,40-50,67-94,96-100,201-208H2,1-16H3,(H2,209,272)(H2,210,273)(H2,211,274)(H2,212,281)(H,221,228)(H,226,288)(H,227,287)(H,229,275)(H,230,282)(H,231,289)(H,232,302)(H,233,276)(H,234,307)(H,235,294)(H,236,293)(H,237,290)(H,238,299)(H,239,303)(H,240,304)(H,241,310)(H,242,292)(H,243,291)(H,244,300)(H,245,313)(H,246,314)(H,247,283)(H,248,305)(H,249,297)(H,250,298)(H,251,295)(H,252,312)(H,253,296)(H,254,311)(H,255,315)(H,256,316)(H,257,286)(H,258,306)(H,259,308)(H,260,285)(H,261,284)(H,262,301)(H,263,309)(H,277,278)(H,279,280)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t107-,108-,109-,110-,111+,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-,157-,158-,159-,160-/m0/s1
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| InChIKey |
OUDKPYUYXHQHEG-OWQHVONDSA-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