General Information of the Compound
| Compound ID |
CP0109365
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| Compound Name |
2-[2-[[(4S)-5-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-[[(4S)-4-carboxy-4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoyl]amino]-5-oxopentyl]amino]-2-oxoethoxy]-5-(2,4-difluorophenyl)benzoic acid
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| Structure |
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| Formula |
C201H278ClF2N47O61
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| Molecular Weight |
4402.152
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=O)COc1ccc(cc1C(O)=O)-c1ccc(F)cc1F)NC(=O)CC[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C201H278ClF2N47O61/c1-19-103(10)166(194(301)226-107(14)172(279)236-144(81-116-87-217-129-38-27-26-37-123(116)129)184(291)238-140(76-100(4)5)185(292)247-164(101(6)7)192(299)235-132(42-32-70-216-201(209)210)176(283)218-89-154(261)228-131(41-31-69-215-200(207)208)175(282)221-92-163(274)275)249-186(293)142(77-111-33-22-20-23-34-111)239-181(288)137(59-66-161(270)271)234-180(287)133(39-28-29-67-212-157(264)96-311-74-73-310-72-71-214-174(281)130(40-30-68-213-158(265)97-312-150-61-47-115(80-126(150)198(305)306)122-54-50-118(203)82-127(122)204)227-152(259)63-56-138(199(307)308)230-153(260)85-124-108(15)251(149-60-53-121(309-18)84-125(124)149)197(304)114-45-48-117(202)49-46-114)231-170(277)105(12)223-169(276)104(11)225-179(286)136(55-62-151(206)258)229-155(262)90-219-178(285)135(58-65-160(268)269)233-182(289)139(75-99(2)3)237-183(290)141(79-113-43-51-120(257)52-44-113)240-189(296)146(93-252)243-191(298)148(95-254)244-193(300)165(102(8)9)248-188(295)145(86-162(272)273)241-190(297)147(94-253)245-196(303)168(110(17)256)250-187(294)143(78-112-35-24-21-25-36-112)242-195(302)167(109(16)255)246-156(263)91-220-177(284)134(57-64-159(266)267)232-171(278)106(13)224-173(280)128(205)83-119-88-211-98-222-119/h20-27,33-38,43-54,60-61,80,82,84,87-88,98-107,109-110,128,130-148,164-168,217,252-257H,19,28-32,39-42,55-59,62-79,81,83,85-86,89-97,205H2,1-18H3,(H2,206,258)(H,211,222)(H,212,264)(H,213,265)(H,214,281)(H,218,283)(H,219,285)(H,220,284)(H,221,282)(H,223,276)(H,224,280)(H,225,286)(H,226,301)(H,227,259)(H,228,261)(H,229,262)(H,230,260)(H,231,277)(H,232,278)(H,233,289)(H,234,287)(H,235,299)(H,236,279)(H,237,290)(H,238,291)(H,239,288)(H,240,296)(H,241,297)(H,242,302)(H,243,298)(H,244,300)(H,245,303)(H,246,263)(H,247,292)(H,248,295)(H,249,293)(H,250,294)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,305,306)(H,307,308)(H4,207,208,215)(H4,209,210,216)/t103-,104-,105-,106-,107-,109+,110+,128-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,164-,165-,166-,167-,168-/m0/s1
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| InChIKey |
OPUYWRBRLSKRAO-TVCGURSSSA-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