General Information of the Compound
| Compound ID |
CP0553679
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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-[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]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 |
C161H237N37O49S
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| Molecular Weight |
3506.944
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| Canonical SMILES |
COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=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/C161H237N37O49S/c1-6-58-197-59-25-34-105(197)88-174-142(223)108-78-104(84-123(242-4)141(108)243-5)33-26-77-248-124-87-133(212)198(158(124)239)60-22-10-17-39-127(206)170-57-70-245-72-74-247-76-75-246-73-71-244-69-52-128(207)191-139(97(2)200)156(237)189-118(81-101-31-15-9-16-32-101)152(233)185-117(80-100-29-13-8-14-30-100)151(232)184-115(82-102-40-44-106(202)45-41-102)144(225)175-89-129(208)173-90-130(209)178-122(96-199)155(236)179-109(37-23-55-171-160(165)166)143(224)176-91-131(210)177-110(36-19-21-54-169-132(211)92-193-61-63-194(93-136(217)218)65-67-196(95-138(221)222)68-66-195(64-62-193)94-137(219)220)145(226)180-112(38-24-56-172-161(167)168)146(227)187-119(85-125(163)204)154(235)188-120(86-126(164)205)153(234)186-116(79-99-27-11-7-12-28-99)150(231)181-111(35-18-20-53-162)149(230)192-140(98(3)201)157(238)183-114(49-51-135(215)216)147(228)182-113(48-50-134(213)214)148(229)190-121(159(240)241)83-103-42-46-107(203)47-43-103/h6-9,11-16,27-32,40-47,78,84,97-98,105,109-122,124,139-140,199-203H,1,10,17-26,33-39,48-77,79-83,85-96,162H2,2-5H3,(H2,163,204)(H2,164,205)(H,169,211)(H,170,206)(H,173,208)(H,174,223)(H,175,225)(H,176,224)(H,177,210)(H,178,209)(H,179,236)(H,180,226)(H,181,231)(H,182,228)(H,183,238)(H,184,232)(H,185,233)(H,186,234)(H,187,227)(H,188,235)(H,189,237)(H,190,229)(H,191,207)(H,192,230)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,240,241)(H4,165,166,171)(H4,167,168,172)/t97-,98-,105+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,124?,139+,140+/m1/s1
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| InChIKey |
XLHUMARZTHVCFQ-GTMXNFSCSA-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