General Information of the Compound
| Compound ID |
CP0521371
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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]-3-cyclopentylpropanoyl]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]-3-cyclopentylpropanoyl]amino]-4-carboxybutanoyl]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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C148H194N32O42S4
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| Molecular Weight |
3221.63
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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](CCC(O)=O)NC(=O)[C@H](CC1CCCC1)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](CCC(O)=O)NC(=O)[C@H](CC1CCCC1)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/C148H194N32O42S4/c1-75(2)123(147(221)161-97(47-49-223-7)129(203)163-99(125(149)199)51-83-35-39-89(185)40-36-83)179-141(215)107(59-87-67-151-73-155-87)171-145(219)115(177-135(209)105(57-85-65-153-93-33-21-19-31-91(85)93)169-133(207)103(53-79-23-11-9-12-24-79)165-127(201)95(43-45-117(187)188)159-131(205)101(55-81-27-15-16-28-81)167-137(211)109(61-119(191)192)173-139(213)111(63-121(195)196)175-143(217)113(69-181)157-77(5)183)71-225-226-72-116(146(220)172-108(60-88-68-152-74-156-88)142(216)180-124(76(3)4)148(222)162-98(48-50-224-8)130(204)164-100(126(150)200)52-84-37-41-90(186)42-38-84)178-136(210)106(58-86-66-154-94-34-22-20-32-92(86)94)170-134(208)104(54-80-25-13-10-14-26-80)166-128(202)96(44-46-118(189)190)160-132(206)102(56-82-29-17-18-30-82)168-138(212)110(62-120(193)194)174-140(214)112(64-122(197)198)176-144(218)114(70-182)158-78(6)184/h9-14,19-26,31-42,65-68,73-76,81-82,95-116,123-124,153-154,181-182,185-186H,15-18,27-30,43-64,69-72H2,1-8H3,(H2,149,199)(H2,150,200)(H,151,155)(H,152,156)(H,157,183)(H,158,184)(H,159,205)(H,160,206)(H,161,221)(H,162,222)(H,163,203)(H,164,204)(H,165,201)(H,166,202)(H,167,211)(H,168,212)(H,169,207)(H,170,208)(H,171,219)(H,172,220)(H,173,213)(H,174,214)(H,175,217)(H,176,218)(H,177,209)(H,178,210)(H,179,215)(H,180,216)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/t95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-/m0/s1
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| InChIKey |
MEJTWQSIDNYFNM-QTGYRNNASA-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