General Information of the Compound
| Compound ID |
CP0402265
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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]hexanoyl]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]hexanoyl]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 |
C144H190N32O42S4
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| Molecular Weight |
3169.554
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| Canonical SMILES |
CCCC[C@H](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](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[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](CCCC)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)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
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| InChI |
InChI=1S/C144H190N32O42S4/c1-11-13-31-91(155-133(207)105(59-115(187)188)169-135(209)107(61-117(191)192)171-139(213)109(67-177)153-75(7)179)123(197)157-93(43-45-113(183)184)125(199)163-99(53-77-25-17-15-18-26-77)129(203)165-101(55-81-63-149-89-33-23-21-29-87(81)89)131(205)173-111(141(215)167-103(57-83-65-147-71-151-83)137(211)175-119(73(3)4)143(217)159-95(47-49-219-9)127(201)161-97(121(145)195)51-79-35-39-85(181)40-36-79)69-221-222-70-112(142(216)168-104(58-84-66-148-72-152-84)138(212)176-120(74(5)6)144(218)160-96(48-50-220-10)128(202)162-98(122(146)196)52-80-37-41-86(182)42-38-80)174-132(206)102(56-82-64-150-90-34-24-22-30-88(82)90)166-130(204)100(54-78-27-19-16-20-28-78)164-126(200)94(44-46-114(185)186)158-124(198)92(32-14-12-2)156-134(208)106(60-116(189)190)170-136(210)108(62-118(193)194)172-140(214)110(68-178)154-76(8)180/h15-30,33-42,63-66,71-74,91-112,119-120,149-150,177-178,181-182H,11-14,31-32,43-62,67-70H2,1-10H3,(H2,145,195)(H2,146,196)(H,147,151)(H,148,152)(H,153,179)(H,154,180)(H,155,207)(H,156,208)(H,157,197)(H,158,198)(H,159,217)(H,160,218)(H,161,201)(H,162,202)(H,163,199)(H,164,200)(H,165,203)(H,166,204)(H,167,215)(H,168,216)(H,169,209)(H,170,210)(H,171,213)(H,172,214)(H,173,205)(H,174,206)(H,175,211)(H,176,212)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
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| InChIKey |
PHFWWKXDECMAIN-NBIMRMOJSA-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