General Information of the Compound
| Compound ID |
CP0915732
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-aminoethylsulfonyl-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C156H234N44O49S
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| Molecular Weight |
3541.914
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)C(C)C)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C156H234N44O49S/c1-76(2)54-91(69-200(250(248,249)53-50-158)70-121(215)197-126(81(10)205)129(162)222)175-137(230)102(55-77(3)4)182-141(234)108(61-89-66-170-95-31-21-20-30-94(89)95)187-136(229)101(45-48-119(161)213)181-152(245)125(79(7)8)198-146(239)106(57-85-26-16-14-17-27-85)186-143(236)110(63-122(216)217)188-135(228)100(44-47-118(160)212)176-130(223)80(9)173-132(225)97(33-24-51-168-155(163)164)177-133(226)98(34-25-52-169-156(165)166)179-149(242)114(72-202)194-145(238)112(65-124(220)221)189-138(231)103(56-78(5)6)183-139(232)104(59-87-35-39-92(209)40-36-87)184-134(227)96(32-22-23-49-157)178-148(241)113(71-201)192-140(233)105(60-88-37-41-93(210)42-38-88)185-144(237)111(64-123(218)219)190-151(244)116(74-204)195-154(247)128(83(12)207)199-147(240)107(58-86-28-18-15-19-29-86)191-153(246)127(82(11)206)196-120(214)68-171-131(224)99(43-46-117(159)211)180-150(243)115(73-203)193-142(235)109(174-84(13)208)62-90-67-167-75-172-90/h14-21,26-31,35-42,66-67,75-83,91,96-116,125-128,170,201-207,209-210H,22-25,32-34,43-65,68-74,157-158H2,1-13H3,(H2,159,211)(H2,160,212)(H2,161,213)(H2,162,222)(H,167,172)(H,171,224)(H,173,225)(H,174,208)(H,175,230)(H,176,223)(H,177,226)(H,178,241)(H,179,242)(H,180,243)(H,181,245)(H,182,234)(H,183,232)(H,184,227)(H,185,237)(H,186,236)(H,187,229)(H,188,228)(H,189,231)(H,190,244)(H,191,246)(H,192,233)(H,193,235)(H,194,238)(H,195,247)(H,196,214)(H,197,215)(H,198,239)(H,199,240)(H,216,217)(H,218,219)(H,220,221)(H4,163,164,168)(H4,165,166,169)/t80-,81+,82+,83+,91-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-/m0/s1
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| InChIKey |
GRBRTZBDYLSRKG-HMJDXFCWSA-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