General Information of the Compound
| Compound ID |
CP0552417
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-7-acetamido-1-[[(2S,3S)-1-[[(2S)-3-[[(2S)-3-[[(2S)-1-[[(2S)-7-acetamido-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(4S)-1-amino-1,5-dioxotricosan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxoheptan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropyl]amino]-2-methyl-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxoheptan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Formula |
C159H289N35O47
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| Molecular Weight |
3443.259
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC
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| InChI |
InChI=1S/C159H289N35O47/c1-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-55-128(198)113(56-62-129(164)199)181-150(223)124(59-65-134(206)207)191-152(225)126(61-67-136(210)211)189-145(218)115(49-35-39-69-160)179-130(200)68-78-231-80-82-233-84-86-235-88-90-237-92-94-239-96-98-241-99-97-240-95-93-238-91-89-236-87-85-234-83-81-232-79-77-171-142(215)114(47-32-30-43-73-169-110(11)195)184-146(219)116(50-36-40-70-161)182-140(213)108(9)102-174-139(212)107(8)101-175-156(229)138(106(7)15-2)194-154(227)118(48-33-31-44-74-170-111(12)196)185-147(220)117(51-37-41-71-162)183-141(214)109(10)177-144(217)120(53-45-75-172-158(165)166)192-157(230)137(105(5)6)193-153(226)119(52-38-42-72-163)186-151(224)125(60-66-135(208)209)190-148(221)121(54-46-76-173-159(167)168)187-149(222)123(58-64-133(204)205)180-131(201)103-176-143(216)122(57-63-132(202)203)188-155(228)127(100-104(3)4)178-112(13)197/h104-109,113-127,137-138H,14-103,160-163H2,1-13H3,(H2,164,199)(H,169,195)(H,170,196)(H,171,215)(H,174,212)(H,175,229)(H,176,216)(H,177,217)(H,178,197)(H,179,200)(H,180,201)(H,181,223)(H,182,213)(H,183,214)(H,184,219)(H,185,220)(H,186,224)(H,187,222)(H,188,228)(H,189,218)(H,190,221)(H,191,225)(H,192,230)(H,193,226)(H,194,227)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,165,166,172)(H4,167,168,173)/t106-,107-,108-,109-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,137-,138-/m0/s1
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| InChIKey |
CPNPMRWVLQDREZ-ZLFUWRGVSA-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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| ChEMBL ID | |||||||||||||||||||
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