General Information of the Compound
| Compound ID |
CP0421195
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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-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]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]-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-[[(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 |
C168H254N44O52
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| Molecular Weight |
3722.136
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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)[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(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
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| InChI |
InChI=1S/C168H254N44O52/c1-17-89(10)137(165(260)188-93(14)144(239)197-118(72-99-75-180-104-38-25-24-37-102(99)104)155(250)199-114(68-86(4)5)156(251)208-135(87(6)7)163(258)196-106(40-26-29-58-169)146(241)181-77-125(221)189-107(42-32-61-179-168(174)175)150(245)191-105(140(173)235)39-28-31-60-177-128(224)83-264-66-65-263-64-62-178-124(220)57-63-212-129(225)52-53-130(212)226)210-157(252)116(69-96-33-20-18-21-34-96)200-152(247)112(50-56-133(231)232)195-151(246)108(41-27-30-59-170)192-142(237)91(12)185-141(236)90(11)187-149(244)111(47-51-123(172)219)190-126(222)78-182-148(243)110(49-55-132(229)230)194-153(248)113(67-85(2)3)198-154(249)115(71-98-43-45-101(218)46-44-98)201-160(255)120(80-213)204-162(257)122(82-215)205-164(259)136(88(8)9)209-159(254)119(74-134(233)234)202-161(256)121(81-214)206-167(262)139(95(16)217)211-158(253)117(70-97-35-22-19-23-36-97)203-166(261)138(94(15)216)207-127(223)79-183-147(242)109(48-54-131(227)228)193-143(238)92(13)186-145(240)103(171)73-100-76-176-84-184-100/h18-25,33-38,43-46,52-53,75-76,84-95,103,105-122,135-139,180,213-218H,17,26-32,39-42,47-51,54-74,77-83,169-171H2,1-16H3,(H2,172,219)(H2,173,235)(H,176,184)(H,177,224)(H,178,220)(H,181,241)(H,182,243)(H,183,242)(H,185,236)(H,186,240)(H,187,244)(H,188,260)(H,189,221)(H,190,222)(H,191,245)(H,192,237)(H,193,238)(H,194,248)(H,195,246)(H,196,258)(H,197,239)(H,198,249)(H,199,250)(H,200,247)(H,201,255)(H,202,256)(H,203,261)(H,204,257)(H,205,259)(H,206,262)(H,207,223)(H,208,251)(H,209,254)(H,210,252)(H,211,253)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,174,175,179)/t89-,90-,91-,92-,93-,94+,95+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,135-,136-,137-,138-,139-/m0/s1
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| InChIKey |
AIWAEWBZDJARBJ-FTBYYYLHSA-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