General Information of the Compound
| Compound ID |
CP0402352
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C140H198N32O42S4
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| Molecular Weight |
3129.574
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C140H198N32O42S4/c1-17-71(11)115(139(213)153-89(39-41-215-15)121(195)155-91(117(141)191)47-75-27-31-81(177)32-28-75)171-133(207)99(51-79-59-143-65-147-79)163-137(211)107(169-127(201)97(49-77-57-145-85-25-21-19-23-83(77)85)161-125(199)95(45-69(7)8)157-119(193)87(35-37-109(179)180)151-123(197)93(43-67(3)4)159-129(203)101(53-111(183)184)165-131(205)103(55-113(187)188)167-135(209)105(61-173)149-73(13)175)63-217-218-64-108(138(212)164-100(52-80-60-144-66-148-80)134(208)172-116(72(12)18-2)140(214)154-90(40-42-216-16)122(196)156-92(118(142)192)48-76-29-33-82(178)34-30-76)170-128(202)98(50-78-58-146-86-26-22-20-24-84(78)86)162-126(200)96(46-70(9)10)158-120(194)88(36-38-110(181)182)152-124(198)94(44-68(5)6)160-130(204)102(54-112(185)186)166-132(206)104(56-114(189)190)168-136(210)106(62-174)150-74(14)176/h19-34,57-60,65-72,87-108,115-116,145-146,173-174,177-178H,17-18,35-56,61-64H2,1-16H3,(H2,141,191)(H2,142,192)(H,143,147)(H,144,148)(H,149,175)(H,150,176)(H,151,197)(H,152,198)(H,153,213)(H,154,214)(H,155,195)(H,156,196)(H,157,193)(H,158,194)(H,159,203)(H,160,204)(H,161,199)(H,162,200)(H,163,211)(H,164,212)(H,165,205)(H,166,206)(H,167,209)(H,168,210)(H,169,201)(H,170,202)(H,171,207)(H,172,208)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)/t71-,72-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-/m0/s1
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| InChIKey |
BGBDJEZSDQCTMR-LNJIMUOQSA-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