General Information of the Compound
| Compound ID |
CP0955692
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| Compound Name |
(4S)-4-[[(2S)-3-[[(2S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
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| Formula |
C139H242N44O37S
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| Molecular Weight |
3153.803
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)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)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C139H242N44O37S/c1-17-75(9)110(133(217)159-64-77(11)113(197)157-65-78(12)115(199)168-93(45-49-105(190)191)117(201)160-69-104(189)165-97(52-61-221-16)127(211)180-101(71-185)132(216)172-88(38-23-28-55-142)124(208)178-99(63-82-67-156-84-35-20-19-34-83(82)84)131(215)179-100(70-184)119(203)158-66-79(13)114(198)167-92(43-33-60-155-139(151)152)123(207)170-87(37-22-27-54-141)122(206)166-85(112(146)196)36-21-26-53-140)182-129(213)95(44-48-102(145)187)169-116(200)80(14)162-120(204)91(42-32-59-154-138(149)150)175-134(218)109(74(7)8)181-128(212)90(40-25-30-57-144)171-126(210)96(47-51-107(194)195)174-121(205)86(41-31-58-153-137(147)148)164-103(188)68-161-118(202)94(46-50-106(192)193)173-130(214)98(62-72(3)4)177-125(209)89(39-24-29-56-143)176-136(220)111(76(10)18-2)183-135(219)108(73(5)6)163-81(15)186/h19-20,34-35,67,72-80,85-101,108-111,156,184-185H,17-18,21-33,36-66,68-71,140-144H2,1-16H3,(H2,145,187)(H2,146,196)(H,157,197)(H,158,203)(H,159,217)(H,160,201)(H,161,202)(H,162,204)(H,163,186)(H,164,188)(H,165,189)(H,166,206)(H,167,198)(H,168,199)(H,169,200)(H,170,207)(H,171,210)(H,172,216)(H,173,214)(H,174,205)(H,175,218)(H,176,220)(H,177,209)(H,178,208)(H,179,215)(H,180,211)(H,181,212)(H,182,213)(H,183,219)(H,190,191)(H,192,193)(H,194,195)(H4,147,148,153)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79-,80-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-,111-/m0/s1
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| InChIKey |
RCRVYRNKTGBCDA-POVWMBDGSA-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