General Information of the Compound
| Compound ID |
CP0402350
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(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]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-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]-1-oxo-3-phenylpropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C146H200N34O38S4
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| Molecular Weight |
3167.674
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| Canonical SMILES |
CSCC[C@H](NC(=O)[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](Cc1ccccc1)NC(=O)[C@H](CCCCN)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(C)C)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](Cc1ccccc1)NC(=O)[C@H](CCCCN)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(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C146H200N34O38S4/c1-75(2)51-101(165-135(207)109(61-117(187)188)173-137(209)111(63-119(191)192)175-141(213)113(69-181)157-79(9)183)129(201)159-95(35-23-25-47-147)125(197)167-103(55-81-27-15-13-16-28-81)131(203)169-105(57-85-65-153-93-33-21-19-31-91(85)93)133(205)177-115(143(215)171-107(59-87-67-151-73-155-87)139(211)179-121(77(5)6)145(217)161-97(45-49-219-11)127(199)163-99(123(149)195)53-83-37-41-89(185)42-38-83)71-221-222-72-116(144(216)172-108(60-88-68-152-74-156-88)140(212)180-122(78(7)8)146(218)162-98(46-50-220-12)128(200)164-100(124(150)196)54-84-39-43-90(186)44-40-84)178-134(206)106(58-86-66-154-94-34-22-20-32-92(86)94)170-132(204)104(56-82-29-17-14-18-30-82)168-126(198)96(36-24-26-48-148)160-130(202)102(52-76(3)4)166-136(208)110(62-118(189)190)174-138(210)112(64-120(193)194)176-142(214)114(70-182)158-80(10)184/h13-22,27-34,37-44,65-68,73-78,95-116,121-122,153-154,181-182,185-186H,23-26,35-36,45-64,69-72,147-148H2,1-12H3,(H2,149,195)(H2,150,196)(H,151,155)(H,152,156)(H,157,183)(H,158,184)(H,159,201)(H,160,202)(H,161,217)(H,162,218)(H,163,199)(H,164,200)(H,165,207)(H,166,208)(H,167,197)(H,168,198)(H,169,203)(H,170,204)(H,171,215)(H,172,216)(H,173,209)(H,174,210)(H,175,213)(H,176,214)(H,177,205)(H,178,206)(H,179,211)(H,180,212)(H,187,188)(H,189,190)(H,191,192)(H,193,194)/t95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,121-,122-/m0/s1
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| InChIKey |
WTCJINGEKVPSLC-JHTQLIKZSA-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