General Information of the Compound
| Compound ID |
CP0421167
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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-amino-5-(diaminomethylideneamino)-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]-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C165H249N43O50
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| Molecular Weight |
3635.058
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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](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)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)Cc1c[nH]cn1)[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](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C165H249N43O50/c1-17-88(10)135(162(254)185-92(14)142(234)194-117(72-98-75-177-103-38-25-24-37-101(98)103)153(245)196-113(68-85(4)5)154(246)204-133(86(6)7)160(252)193-105(39-26-29-58-166)144(236)178-77-123(216)186-104(138(170)230)42-32-61-176-165(171)172)206-155(247)115(69-95-33-20-18-21-34-95)198-150(242)111(50-56-131(226)227)192-148(240)106(40-27-30-59-167)188-140(232)90(12)182-139(231)89(11)184-147(239)110(47-51-121(169)214)187-124(217)78-179-146(238)109(49-55-130(224)225)191-151(243)112(67-84(2)3)195-152(244)114(71-97-43-45-100(213)46-44-97)197-149(241)107(41-28-31-60-174-126(219)82-258-66-65-257-64-62-175-122(215)57-63-208-127(220)52-53-128(208)221)190-158(250)119(80-209)201-161(253)134(87(8)9)205-157(249)118(74-132(228)229)199-159(251)120(81-210)202-164(256)137(94(16)212)207-156(248)116(70-96-35-22-19-23-36-96)200-163(255)136(93(15)211)203-125(218)79-180-145(237)108(48-54-129(222)223)189-141(233)91(13)183-143(235)102(168)73-99-76-173-83-181-99/h18-25,33-38,43-46,52-53,75-76,83-94,102,104-120,133-137,177,209-213H,17,26-32,39-42,47-51,54-74,77-82,166-168H2,1-16H3,(H2,169,214)(H2,170,230)(H,173,181)(H,174,219)(H,175,215)(H,178,236)(H,179,238)(H,180,237)(H,182,231)(H,183,235)(H,184,239)(H,185,254)(H,186,216)(H,187,217)(H,188,232)(H,189,233)(H,190,250)(H,191,243)(H,192,240)(H,193,252)(H,194,234)(H,195,244)(H,196,245)(H,197,241)(H,198,242)(H,199,251)(H,200,255)(H,201,253)(H,202,256)(H,203,218)(H,204,246)(H,205,249)(H,206,247)(H,207,248)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H4,171,172,176)/t88-,89-,90-,91-,92-,93+,94+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,133-,134-,135-,136-,137-/m0/s1
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| InChIKey |
BAARKANKGTWWRS-OJYXVWHPSA-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