General Information of the Compound
| Compound ID |
CP0400205
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C173H261N37O55S
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| Molecular Weight |
3771.262
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| Canonical SMILES |
COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC
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| InChI |
InChI=1S/C173H261N37O55S/c1-6-58-209-59-25-34-117(209)100-186-154(235)120-90-116(96-135(254-4)153(120)255-5)33-26-89-266-136-99-145(224)210(170(136)251)60-22-10-17-39-139(218)182-57-70-257-72-74-259-76-78-261-80-82-263-84-86-265-88-87-264-85-83-262-81-79-260-77-75-258-73-71-256-69-52-140(219)203-151(109(2)212)168(249)201-130(93-113-31-15-9-16-32-113)164(245)197-129(92-112-29-13-8-14-30-112)163(244)196-127(94-114-40-44-118(214)45-41-114)156(237)187-101-141(220)185-102-142(221)190-134(108-211)167(248)191-121(37-23-55-183-172(177)178)155(236)188-103-143(222)189-122(36-19-21-54-181-144(223)104-205-61-63-206(105-148(229)230)65-67-208(107-150(233)234)68-66-207(64-62-205)106-149(231)232)157(238)192-124(38-24-56-184-173(179)180)158(239)199-131(97-137(175)216)166(247)200-132(98-138(176)217)165(246)198-128(91-111-27-11-7-12-28-111)162(243)193-123(35-18-20-53-174)161(242)204-152(110(3)213)169(250)195-126(49-51-147(227)228)159(240)194-125(48-50-146(225)226)160(241)202-133(171(252)253)95-115-42-46-119(215)47-43-115/h6-9,11-16,27-32,40-47,90,96,109-110,117,121-134,136,151-152,211-215H,1,10,17-26,33-39,48-89,91-95,97-108,174H2,2-5H3,(H2,175,216)(H2,176,217)(H,181,223)(H,182,218)(H,185,220)(H,186,235)(H,187,237)(H,188,236)(H,189,222)(H,190,221)(H,191,248)(H,192,238)(H,193,243)(H,194,240)(H,195,250)(H,196,244)(H,197,245)(H,198,246)(H,199,239)(H,200,247)(H,201,249)(H,202,241)(H,203,219)(H,204,242)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,252,253)(H4,177,178,183)(H4,179,180,184)/t109-,110-,117+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,136?,151+,152+/m1/s1
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| InChIKey |
HVEBDZMABXCCBQ-YORAJNPUSA-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