[(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C64H78BBrN4O13 — CID 159282758

IUPAC[(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)Nc3ccccn3)c2)OC1(C)C.CCC1O[C@H]([C@H](C)c2ccc(Br)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.Cc1cc(-c2cccc(C(=O)Nc3ccccn3)c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C26H28N2O7.C20H29BrO3.C18H21BN2O3/c1-14-11-16(15-5-4-6-17(12-15)26(34)28-20-7-2-3-10-27-20)8-9-18(14)21(30)25-24(33)23(32)22(31)19(13-29)35-25;1-7-18-12(3)13(4)19(23-15(6)22)20(24-18)14(5)17-9-8-16(21)10-11(17)2;1-17(2)18(3,4)24-19(23-17)14-9-7-8-13(12-14)16(22)21-15-10-5-6-11-20-15/h2-12,19,21-25,29-33H,13H2,1H3,(H,27,28,34);8-10,12-14,18-20H,7H2,1-6H3;5-12H,1-4H3,(H,20,21,22)/t19?,21-,22-,23+,24?,25-;12-,13-,14+,18?,19?,20+;/m10./s1
InChIKeyKZCZUZJABQSQMW-FIZVFJLDSA-N
MW1202.06 g/mol
LogP9.06
Rot. Bonds13

About [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

[(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 159282758) has the molecular formula C64H78BBrN4O13 and a molecular weight of 1202.06 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID159282758
Molecular FormulaC64H78BBrN4O13
Molecular Weight1202.06 g/mol
Exact Mass1200.48
IUPAC Name[(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)Nc3ccccn3)c2)OC1(C)C.CCC1O[C@H]([C@H](C)c2ccc(Br)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.Cc1cc(-c2cccc(C(=O)Nc3ccccn3)c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C26H28N2O7.C20H29BrO3.C18H21BN2O3/c1-14-11-16(15-5-4-6-17(12-15)26(34)28-20-7-2-3-10-27-20)8-9-18(14)21(30)25-24(33)23(32)22(31)19(13-29)35-25;1-7-18-12(3)13(4)19(23-15(6)22)20(24-18)14(5)17-9-8-16(21)10-11(17)2;1-17(2)18(3,4)24-19(23-17)14-9-7-8-13(12-14)16(22)21-15-10-5-6-11-20-15/h2-12,19,21-25,29-33H,13H2,1H3,(H,27,28,34);8-10,12-14,18-20H,7H2,1-6H3;5-12H,1-4H3,(H,20,21,22)/t19?,21-,22-,23+,24?,25-;12-,13-,14+,18?,19?,20+;/m10./s1
InChIKeyKZCZUZJABQSQMW-FIZVFJLDSA-N
XLogP9.06
TPSA248.35 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001202.06
LogP ≤ 59.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 159282758) is [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2cccc(C(=O)Nc3ccccn3)c2)OC1(C)C.CCC1O[C@H]([C@H](C)c2ccc(Br)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.Cc1cc(-c2cccc(C(=O)Nc3ccccn3)c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is KZCZUZJABQSQMW-FIZVFJLDSA-N. The full InChI is InChI=1S/C26H28N2O7.C20H29BrO3.C18H21BN2O3/c1-14-11-16(15-5-4-6-17(12-15)26(34)28-20-7-2-3-10-27-20)8-9-18(14)21(30)25-24(33)23(32)22(31)19(13-29)35-25;1-7-18-12(3)13(4)19(23-15(6)22)20(24-18)14(5)17-9-8-16(21)10-11(17)2;1-17(2)18(3,4)24-19(23-17)14-9-7-8-13(12-14)16(22)21-15-10-5-6-11-20-15/h2-12,19,21-25,29-33H,13H2,1H3,(H,27,28,34);8-10,12-14,18-20H,7H2,1-6H3;5-12H,1-4H3,(H,20,21,22)/t19?,21-,22-,23+,24?,25-;12-,13-,14+,18?,19?,20+;/m10./s1.
What are the key properties of [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
[(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 1202.06 g/mol, XLogP of 9.06, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[(1R)-1-(4-bromo-2-methylphenyl)ethyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 159282758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).