General Information of the Compound
| Compound ID |
CP0498820
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[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]carbamoyl]-1,3-dihydroisoindol-2-yl]-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
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| Structure |
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| Formula |
C203H329N63O53S
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| Molecular Weight |
4532.32
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| 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)N1Cc2ccccc2C1C(=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/C203H329N63O53S/c1-18-108(12)161(261-155(279)97-230-170(290)146(93-156(280)281)255-192(312)148(99-267)258-168(288)124(211)91-118-95-224-102-231-118)199(319)266-98-117-39-19-20-40-123(117)163(266)198(318)265-162(112(16)270)197(317)257-147(94-157(282)283)190(310)260-150(101-269)193(313)253-144(90-116-58-66-122(274)67-59-116)188(308)259-149(100-268)191(311)243-134(50-37-82-227-202(220)221)180(300)251-142(88-114-54-62-120(272)63-55-114)186(306)242-132(48-35-80-225-200(216)217)176(296)237-127(43-23-30-75-206)173(293)245-137(69-71-152(213)276)182(302)246-138(72-84-320-17)171(291)233-111(15)167(287)262-158(105(6)7)194(314)247-130(46-26-33-78-209)175(295)238-129(45-25-32-77-208)177(297)252-143(89-115-56-64-121(273)65-57-115)187(307)249-140(86-104(4)5)184(304)234-109(13)165(285)232-110(14)166(286)263-159(106(8)9)196(316)256-139(85-103(2)3)169(289)229-96-154(278)235-126(42-22-29-74-205)172(292)239-133(49-36-81-226-201(218)219)179(299)250-141(87-113-52-60-119(271)61-53-113)185(305)241-128(44-24-31-76-207)174(294)244-136(68-70-151(212)275)181(301)240-135(51-38-83-228-203(222)223)183(303)264-160(107(10)11)195(315)248-131(47-27-34-79-210)178(298)254-145(92-153(214)277)189(309)236-125(164(215)284)41-21-28-73-204/h19-20,39-40,52-67,95,102-112,124-150,158-163,267-274H,18,21-38,41-51,68-94,96-101,204-211H2,1-17H3,(H2,212,275)(H2,213,276)(H2,214,277)(H2,215,284)(H,224,231)(H,229,289)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,278)(H,236,309)(H,237,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,311)(H,244,294)(H,245,293)(H,246,302)(H,247,314)(H,248,315)(H,249,307)(H,250,299)(H,251,300)(H,252,297)(H,253,313)(H,254,298)(H,255,312)(H,256,316)(H,257,317)(H,258,288)(H,259,308)(H,260,310)(H,261,279)(H,262,287)(H,263,286)(H,264,303)(H,265,318)(H,280,281)(H,282,283)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)(H4,222,223,228)/t108-,109-,110-,111-,112+,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-,150-,158-,159-,160-,161-,162-,163?/m0/s1
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| InChIKey |
XGVKHOIEYQKWIT-XCRVTXBWSA-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