General Information of the Compound
| Compound ID |
CP0389168
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| Compound Name |
(4S)-4-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C189H284N54O58S
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| Molecular Weight |
4272.738
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C189H284N54O58S/c1-15-93(7)148(178(293)232-127(81-140(193)253)167(282)223-122(74-92(5)6)170(285)238-149(94(8)16-2)179(294)239-150(99(13)246)180(295)221-115(31-22-67-207-189(201)202)155(270)219-117(56-59-139(192)252)160(275)217-114(30-21-66-206-188(199)200)158(273)234-132(185(300)301)79-104-44-54-110(251)55-45-104)237-171(286)125(78-103-42-52-109(250)53-43-103)227-166(281)126(80-105-86-203-90-209-105)228-157(272)113(29-20-65-205-187(197)198)218-164(279)121(73-91(3)4)224-173(288)133(88-244)235-153(268)96(10)211-162(277)123(76-101-38-48-107(248)49-39-101)226-165(280)124(77-102-40-50-108(249)51-41-102)225-156(271)112(28-19-64-204-186(195)196)215-151(266)95(9)210-154(269)119(62-72-302-14)220-168(283)129(84-146(262)263)230-161(276)118(58-61-144(258)259)216-152(267)97(11)212-175(290)136-33-24-68-240(136)181(296)98(12)213-163(278)128(83-145(260)261)229-159(274)116(57-60-143(256)257)214-142(255)87-208-174(289)135-32-23-70-242(135)184(299)131(82-141(194)254)233-169(284)130(85-147(264)265)231-176(291)138-35-26-71-243(138)183(298)120(27-17-18-63-190)222-172(287)134(89-245)236-177(292)137-34-25-69-241(137)182(297)111(191)75-100-36-46-106(247)47-37-100/h36-55,86,90-99,111-138,148-150,244-251H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,252)(H2,193,253)(H2,194,254)(H,203,209)(H,208,289)(H,210,269)(H,211,277)(H,212,290)(H,213,278)(H,214,255)(H,215,266)(H,216,267)(H,217,275)(H,218,279)(H,219,270)(H,220,283)(H,221,295)(H,222,287)(H,223,282)(H,224,288)(H,225,271)(H,226,280)(H,227,281)(H,228,272)(H,229,274)(H,230,276)(H,231,291)(H,232,293)(H,233,284)(H,234,273)(H,235,268)(H,236,292)(H,237,286)(H,238,285)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
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| InChIKey |
XSGYAONDLYPQGB-HRPSIEBRSA-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