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

C36H51FN4O6 — CID 58419866

IUPAC(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1
InChIInChI=1S/C36H51FN4O6/c1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6/h8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24?,27+,29-,30-,31+,32-/m0/s1
InChIKeyNUUVYRVIJONHEJ-XWMUYCDCSA-N
MW654.82 g/mol
LogP3.45
Rot. Bonds12

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

(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419866) has the molecular formula C36H51FN4O6 and a molecular weight of 654.82 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419866
Molecular FormulaC36H51FN4O6
Molecular Weight654.82 g/mol
Exact Mass654.38
IUPAC Name(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1
InChIInChI=1S/C36H51FN4O6/c1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6/h8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24?,27+,29-,30-,31+,32-/m0/s1
InChIKeyNUUVYRVIJONHEJ-XWMUYCDCSA-N
XLogP3.45
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.82
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-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,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419866) is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is NUUVYRVIJONHEJ-XWMUYCDCSA-N. The full InChI is InChI=1S/C36H51FN4O6/c1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6/h8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24?,27+,29-,30-,31+,32-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 654.82 g/mol, XLogP of 3.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).