General Information of the Compound
| Compound ID |
CP0564710
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| Compound Name |
(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
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| Structure |
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| Formula |
C110H179N23O35
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| Molecular Weight |
2383.768
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
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| InChI |
InChI=1S/C110H179N23O35/c1-75(2)59-85(111)103(143)121-69-98(138)125-77(5)101(141)132-94(71-134)109(149)128-90(61-79-65-119-87-15-9-7-13-83(79)87)107(147)130-92(63-81-67-114-73-123-81)105(145)117-21-25-153-29-33-157-37-41-161-45-49-165-53-57-167-55-51-163-47-43-159-39-35-155-31-27-151-23-18-96(136)116-20-12-11-17-89(100(113)140)127-97(137)19-24-152-28-32-156-36-40-160-44-48-164-52-56-168-58-54-166-50-46-162-42-38-158-34-30-154-26-22-118-106(146)93(64-82-68-115-74-124-82)131-108(148)91(62-80-66-120-88-16-10-8-14-84(80)88)129-110(150)95(72-135)133-102(142)78(6)126-99(139)70-122-104(144)86(112)60-76(3)4/h7-10,13-16,65-68,73-78,85-86,89-95,119-120,134-135H,11-12,17-64,69-72,111-112H2,1-6H3,(H2,113,140)(H,114,123)(H,115,124)(H,116,136)(H,117,145)(H,118,146)(H,121,143)(H,122,144)(H,125,138)(H,126,139)(H,127,137)(H,128,149)(H,129,150)(H,130,147)(H,131,148)(H,132,141)(H,133,142)/t77-,78-,85-,86-,89+,90-,91-,92-,93-,94-,95-/m1/s1
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| InChIKey |
IWSQEKSRDGBQEV-WIRAIIPOSA-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