General Information of the Compound
| Compound ID |
CP0951318
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| Compound Name |
methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamate
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| Structure |
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| Formula |
C44H47N9O8
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| Molecular Weight |
829.915
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| Canonical SMILES |
COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
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| InChI |
InChI=1S/C44H47N9O8/c1-23(2)37(50-43(56)58-3)41(54)52-12-6-9-31(52)39-46-19-29(48-39)25-14-27-21-61-34-17-26(15-28-22-60-33(16-25)35(27)36(28)34)30-20-47-40(49-30)32-10-7-13-53(32)42(55)38(51-44(57)59-4)24-8-5-11-45-18-24/h5,8,11,14-20,23,31-32,37-38H,6-7,9-10,12-13,21-22H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,37-,38?/m0/s1
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| InChIKey |
XXLOAUBNHDVXJR-DVRRRLPWSA-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