General Information of the Compound
| Compound ID |
CP0234733
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| Compound Name |
(2S)-5-[[(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-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C175H249ClN44O53
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| Molecular Weight |
3852.625
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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)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/C175H249ClN44O53/c1-19-88(10)142(169(267)196-92(14)148(246)205-123(69-100-74-187-109-37-27-26-36-105(100)109)159(257)207-119(65-85(4)5)160(258)216-140(86(6)7)167(265)204-111(40-31-63-186-175(181)182)151(249)188-76-132(230)197-110(39-30-62-185-174(179)180)150(248)191-79-139(241)242)218-161(259)121(66-96-32-22-20-23-33-96)208-156(254)116(54-60-137(237)238)203-155(253)112(38-28-29-61-184-130(228)57-51-117(173(271)272)199-131(229)72-106-93(15)220(128-55-49-104(273-18)71-107(106)128)172(270)99-43-45-101(176)46-44-99)200-146(244)90(12)193-145(243)89(11)195-154(252)115(50-56-129(178)227)198-133(231)77-189-153(251)114(53-59-136(235)236)202-157(255)118(64-84(2)3)206-158(256)120(68-98-41-47-103(226)48-42-98)209-164(262)125(80-221)212-166(264)127(82-223)213-168(266)141(87(8)9)217-163(261)124(73-138(239)240)210-165(263)126(81-222)214-171(269)144(95(17)225)219-162(260)122(67-97-34-24-21-25-35-97)211-170(268)143(94(16)224)215-134(232)78-190-152(250)113(52-58-135(233)234)201-147(245)91(13)194-149(247)108(177)70-102-75-183-83-192-102/h20-27,32-37,41-49,55,71,74-75,83-92,94-95,108,110-127,140-144,187,221-226H,19,28-31,38-40,50-54,56-70,72-73,76-82,177H2,1-18H3,(H2,178,227)(H,183,192)(H,184,228)(H,188,249)(H,189,251)(H,190,250)(H,191,248)(H,193,243)(H,194,247)(H,195,252)(H,196,267)(H,197,230)(H,198,231)(H,199,229)(H,200,244)(H,201,245)(H,202,255)(H,203,253)(H,204,265)(H,205,246)(H,206,256)(H,207,257)(H,208,254)(H,209,262)(H,210,263)(H,211,268)(H,212,264)(H,213,266)(H,214,269)(H,215,232)(H,216,258)(H,217,261)(H,218,259)(H,219,260)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,271,272)(H4,179,180,185)(H4,181,182,186)/t88-,89-,90-,91-,92-,94+,95+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
XDGLTKCZVMIDJQ-GVLFOTCRSA-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