General Information of the Compound
| Compound ID |
CP0077120
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| Compound Name |
N,N'-bis[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexanediamide
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| Structure |
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| Formula |
C116H150N16O20
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| Molecular Weight |
2088.568
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc12)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc12)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C116H150N16O20/c1-81(107(141)129-97(109(143)123-77-85-39-13-3-14-40-85)75-115(149)91-47-27-29-49-93(91)131-113(115)147)125-111(145)95(73-83-59-63-89(64-60-83)151-79-87-43-17-5-18-44-87)127-105(139)57-25-11-37-71-119-101(135)53-21-7-33-67-117-99(133)51-23-9-35-69-121-103(137)55-31-32-56-104(138)122-70-36-10-24-52-100(134)118-68-34-8-22-54-102(136)120-72-38-12-26-58-106(140)128-96(74-84-61-65-90(66-62-84)152-80-88-45-19-6-20-46-88)112(146)126-82(2)108(142)130-98(110(144)124-78-86-41-15-4-16-42-86)76-116(150)92-48-28-30-50-94(92)132-114(116)148/h3-6,13-20,27-30,39-50,59-66,81-82,95-98,149-150H,7-12,21-26,31-38,51-58,67-80H2,1-2H3,(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,139)(H,128,140)(H,129,141)(H,130,142)(H,131,147)(H,132,148)/t81-,82-,95-,96-,97-,98-,115+,116+/m0/s1
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| InChIKey |
VTCPKUWVGRDXTB-BFFKYOPISA-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