(3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C33H44BrN3O6 — CID 59724964

IUPAC(3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCNC(=O)c1cc(Br)cc(-c2cccc(CN3O[C@@H](CO)[C@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)c1
InChIInChI=1S/C33H44BrN3O6/c1-17-25-13-22(33(25,3)4)14-26(17)36-32(41)29-28(18(2)39)27(16-38)43-37(29)15-19-8-7-9-24(30(19)42-6)20-10-21(31(40)35-5)12-23(34)11-20/h7-12,17-18,22,25-29,38-39H,13-16H2,1-6H3,(H,35,40)(H,36,41)/t17-,18-,22+,25+,26-,27-,28-,29-/m0/s1
InChIKeyUWHBOWYXZVZLGQ-VDHHCPHXSA-N
MW658.63 g/mol
LogP4.14
Rot. Bonds9

About (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724964) has the molecular formula C33H44BrN3O6 and a molecular weight of 658.63 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID59724964
Molecular FormulaC33H44BrN3O6
Molecular Weight658.63 g/mol
Exact Mass657.24
IUPAC Name(3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCNC(=O)c1cc(Br)cc(-c2cccc(CN3O[C@@H](CO)[C@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)c1
InChIInChI=1S/C33H44BrN3O6/c1-17-25-13-22(33(25,3)4)14-26(17)36-32(41)29-28(18(2)39)27(16-38)43-37(29)15-19-8-7-9-24(30(19)42-6)20-10-21(31(40)35-5)12-23(34)11-20/h7-12,17-18,22,25-29,38-39H,13-16H2,1-6H3,(H,35,40)(H,36,41)/t17-,18-,22+,25+,26-,27-,28-,29-/m0/s1
InChIKeyUWHBOWYXZVZLGQ-VDHHCPHXSA-N
XLogP4.14
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.63
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724964) is (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CNC(=O)c1cc(Br)cc(-c2cccc(CN3O[C@@H](CO)[C@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)c1.
What is the InChIKey of (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is UWHBOWYXZVZLGQ-VDHHCPHXSA-N. The full InChI is InChI=1S/C33H44BrN3O6/c1-17-25-13-22(33(25,3)4)14-26(17)36-32(41)29-28(18(2)39)27(16-38)43-37(29)15-19-8-7-9-24(30(19)42-6)20-10-21(31(40)35-5)12-23(34)11-20/h7-12,17-18,22,25-29,38-39H,13-16H2,1-6H3,(H,35,40)(H,36,41)/t17-,18-,22+,25+,26-,27-,28-,29-/m0/s1.
What are the key properties of (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 658.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[[3-[3-bromo-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).