General Information of the Compound
| Compound ID |
CP0258044
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2R)-1-amino-3-[1-[12-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-12-oxododecyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C192H269N43O55S
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| Molecular Weight |
4091.577
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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](CCCCN)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)CNC(=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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)Nc2ccc(cc2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C192H269N43O55S/c1-16-101(10)157(186(283)210-104(13)165(262)219-132(82-111-86-202-119-50-34-31-47-115(111)119)176(273)221-128(78-98(4)5)177(274)231-155(99(6)7)184(281)218-120(51-37-39-73-193)167(264)204-89-144(245)212-121(53-42-75-201-192(198)199)171(268)229-137(162(197)259)95-291-140-85-147(248)235(189(140)286)76-41-23-21-19-17-18-20-22-30-56-142(243)211-112-61-59-110(60-62-112)152(153-160(257)116-48-32-35-54-138(116)289-190(153)287)154-161(258)117-49-33-36-55-139(117)290-191(154)288)233-178(275)130(79-107-43-26-24-27-44-107)222-173(270)126(68-72-150(253)254)217-172(269)122(52-38-40-74-194)215-164(261)103(12)208-163(260)102(11)209-170(267)125(65-69-141(196)242)214-145(246)90-205-169(266)124(67-71-149(251)252)216-174(271)127(77-97(2)3)220-175(272)129(81-109-57-63-114(241)64-58-109)223-181(278)134(92-236)226-183(280)136(94-238)227-185(282)156(100(8)9)232-180(277)133(84-151(255)256)224-182(279)135(93-237)228-188(285)159(106(15)240)234-179(276)131(80-108-45-28-25-29-46-108)225-187(284)158(105(14)239)230-146(247)91-206-168(265)123(66-70-148(249)250)213-143(244)88-203-166(263)118(195)83-113-87-200-96-207-113/h24-29,31-36,43-50,54-55,57-64,86-87,96-106,118,120-137,140,152,155-159,202,236-241,257-258H,16-23,30,37-42,51-53,56,65-85,88-95,193-195H2,1-15H3,(H2,196,242)(H2,197,259)(H,200,207)(H,203,263)(H,204,264)(H,205,266)(H,206,265)(H,208,260)(H,209,267)(H,210,283)(H,211,243)(H,212,245)(H,213,244)(H,214,246)(H,215,261)(H,216,271)(H,217,269)(H,218,281)(H,219,262)(H,220,272)(H,221,273)(H,222,270)(H,223,278)(H,224,279)(H,225,284)(H,226,280)(H,227,282)(H,228,285)(H,229,268)(H,230,247)(H,231,274)(H,232,277)(H,233,275)(H,234,276)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,198,199,201)/t101-,102-,103-,104-,105+,106+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,140?,155-,156-,157-,158-,159-/m0/s1
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| InChIKey |
FSNUTVMHWAXVDX-DRTCBIERSA-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