General Information of the Compound
| Compound ID |
CP0571065
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-9-[[3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6-(hydroxymethyl)-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosane-20-carbonyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C51H85N6O24P
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| Molecular Weight |
1197.233
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| Canonical SMILES |
COCCOCCOCCOCCOc1cc(OCCOCCOCCOCCOC)cc(c1)C(=O)N[C@H]1CCC(=O)NCCO[C@@H]2CC[C@H](N2C(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)[C@@H](C)OP(O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
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| InChI |
InChI=1S/C51H85N6O24P/c1-34(2)29-40(51(65)71-6)54-49(63)42-8-10-44-57(42)50(64)45(35(3)81-82(66,67)68)56-48(62)41(33-58)55-47(61)39(7-9-43(59)52-11-12-80-44)53-46(60)36-30-37(78-27-25-76-23-21-74-19-17-72-15-13-69-4)32-38(31-36)79-28-26-77-24-22-75-20-18-73-16-14-70-5/h30-32,34-35,39-42,44-45,58H,7-29,33H2,1-6H3,(H,52,59)(H,53,60)(H,54,63)(H,55,61)(H,56,62)(H2,66,67,68)/t35-,39+,40+,41+,42+,44-,45+/m1/s1
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| InChIKey |
OJWIHLCNBBCVPZ-GDRREVSNSA-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