General Information of the Compound
| Compound ID |
CP0905690
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-[[2-[2-[[(5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]acetyl]amino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C158H208N34O41S2
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| Molecular Weight |
3303.733
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(N)=O)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C158H208N34O41S2/c1-81(2)61-115(179-153(227)121(67-93-73-165-105-29-17-13-25-101(93)105)185-149(223)119(65-91-39-47-99(199)48-40-91)183-155(229)125(71-133(207)208)187-143(217)111(51-53-127(159)201)177-151(225)123(69-95-75-167-107-31-19-15-27-103(95)107)189-157(231)135(85(7)193)191-145(219)113(55-59-234-11)175-139(213)83(5)171-87(9)195)147(221)181-117(63-89-35-43-97(197)44-36-89)141(215)169-77-129(203)173-109(137(161)211)33-21-23-57-163-131(205)79-233-80-132(206)164-58-24-22-34-110(138(162)212)174-130(204)78-170-142(216)118(64-90-37-45-98(198)46-38-90)182-148(222)116(62-82(3)4)180-154(228)122(68-94-74-166-106-30-18-14-26-102(94)106)186-150(224)120(66-92-41-49-100(200)50-42-92)184-156(230)126(72-134(209)210)188-144(218)112(52-54-128(160)202)178-152(226)124(70-96-76-168-108-32-20-16-28-104(96)108)190-158(232)136(86(8)194)192-146(220)114(56-60-235-12)176-140(214)84(6)172-88(10)196/h13-20,25-32,35-50,73-76,81-86,109-126,135-136,165-168,193-194,197-200H,21-24,33-34,51-72,77-80H2,1-12H3,(H2,159,201)(H2,160,202)(H2,161,211)(H2,162,212)(H,163,205)(H,164,206)(H,169,215)(H,170,216)(H,171,195)(H,172,196)(H,173,203)(H,174,204)(H,175,213)(H,176,214)(H,177,225)(H,178,226)(H,179,227)(H,180,228)(H,181,221)(H,182,222)(H,183,229)(H,184,230)(H,185,223)(H,186,224)(H,187,217)(H,188,218)(H,189,231)(H,190,232)(H,191,219)(H,192,220)(H,207,208)(H,209,210)/t83-,84-,85+,86+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,135-,136-/m0/s1
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| InChIKey |
OKPXCGDQFKLDIZ-AQXNTJNGSA-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