General Information of the Compound
| Compound ID |
CP0417398
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| Compound Name |
(3S)-4-[[(3S)-1-[(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-(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-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]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 |
C205H333N63O53S
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| Molecular Weight |
4560.374
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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](CC(C)C)N1CC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C1=O)[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/C205H333N63O53S/c1-105(2)87-141(170(290)231-100-158(280)236-127(42-22-29-75-207)172(292)240-134(49-36-82-228-203(220)221)179(299)252-143(91-116-52-60-121(273)61-53-116)185(305)242-129(44-24-31-77-209)174(294)245-137(68-70-155(214)277)181(301)241-136(51-38-84-230-205(224)225)183(303)266-163(110(11)12)198(318)249-132(47-27-34-80-212)178(298)256-148(96-157(216)279)189(309)237-126(165(217)285)41-21-28-74-206)259-199(319)162(109(9)10)265-167(287)112(14)233-166(286)111(13)235-184(304)142(88-106(3)4)251-187(307)145(93-118-56-64-123(275)65-57-118)254-177(297)130(45-25-32-78-210)239-175(295)131(46-26-33-79-211)248-197(317)161(108(7)8)264-168(288)113(15)234-171(291)139(73-86-322-17)247-182(302)138(69-71-156(215)278)246-173(293)128(43-23-30-76-208)238-176(296)133(48-35-81-227-202(218)219)243-186(306)144(92-117-54-62-122(274)63-55-117)253-180(300)135(50-37-83-229-204(222)223)244-193(313)152(102-270)262-188(308)146(94-119-58-66-124(276)67-59-119)255-195(315)153(103-271)263-191(311)150(98-160(283)284)260-200(320)164(114(16)272)267-192(312)147(90-115-39-19-18-20-40-115)258-196(316)154(89-107(5)6)268-85-72-140(201(268)321)250-190(310)149(97-159(281)282)257-194(314)151(101-269)261-169(289)125(213)95-120-99-226-104-232-120/h18-20,39-40,52-67,99,104-114,125-154,161-164,269-276H,21-38,41-51,68-98,100-103,206-213H2,1-17H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,285)(H,226,232)(H,231,290)(H,233,286)(H,234,291)(H,235,304)(H,236,280)(H,237,309)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,305)(H,243,306)(H,244,313)(H,245,294)(H,246,293)(H,247,302)(H,248,317)(H,249,318)(H,250,310)(H,251,307)(H,252,299)(H,253,300)(H,254,297)(H,255,315)(H,256,298)(H,257,314)(H,258,316)(H,259,319)(H,260,320)(H,261,289)(H,262,308)(H,263,311)(H,264,288)(H,265,287)(H,266,303)(H,267,312)(H,281,282)(H,283,284)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/t111-,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-,152-,153-,154-,161-,162-,163-,164-/m0/s1
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| InChIKey |
AATIGMNUKQVYKM-LWSGJTSESA-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