(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C77H102FN7O14 — CID 160948516

About (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 160948516) has the molecular formula C77H102FN7O14 and a molecular weight of 1368.70 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 160948516
• Molecular Formula: C77H102FN7O14
• Molecular Weight: 1368.70 g/mol
• Exact Mass: 1367.75
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1.COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCO2
• InChI: InChI=1S/C41H51N3O8.C36H51FN4O6/c1-23-31-18-28(41(31,3)4)19-32(23)43-40(48)36-35(24(2)46)34(21-45)52-44(36)20-26-12-9-13-29(37(26)49-5)27-16-30(38-33(17-27)50-22-51-38)39(47)42-15-14-25-10-7-6-8-11-25;1-20-27-16-24(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/h6-13,16-17,23-24,28,31-32,34-36,45-46H,14-15,18-22H2,1-5H3,(H,42,47)(H,43,48);8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t23-,24-,28+,31-,32-,34-,35-,36-;20-,21-,24+,27-,29-,30-,31+,32-/m00/s1
• InChIKey: SVLCFKQJCGRVRW-LPEBGFMDSA-N
• XLogP: 8.18
• TPSA: 262.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1368.70
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 160948516) is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,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,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1.COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCO2.

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is SVLCFKQJCGRVRW-LPEBGFMDSA-N. The full InChI is InChI=1S/C41H51N3O8.C36H51FN4O6/c1-23-31-18-28(41(31,3)4)19-32(23)43-40(48)36-35(24(2)46)34(21-45)52-44(36)20-26-12-9-13-29(37(26)49-5)27-16-30(38-33(17-27)50-22-51-38)39(47)42-15-14-25-10-7-6-8-11-25;1-20-27-16-24(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/h6-13,16-17,23-24,28,31-32,34-36,45-46H,14-15,18-22H2,1-5H3,(H,42,47)(H,43,48);8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t23-,24-,28+,31-,32-,34-,35-,36-;20-,21-,24+,27-,29-,30-,31+,32-/m00/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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 1368.70 g/mol, XLogP of 8.18, 24 rotatable bonds, 8 hydrogen bond donors, and 17 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 160948516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).