(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C42H64FN5O6 — CID 58419875

About (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419875) has the molecular formula C42H64FN5O6 and a molecular weight of 754.00 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419875
• Molecular Formula: C42H64FN5O6
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.48
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(-c2cc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@H]([C@H](C)O)[C@H]1C(=O)NC1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C42H64FN5O6/c1-23(2)14-29(20-46(7)8)44-40(51)27-15-26(16-30(17-27)47(9)10)31-12-13-34(43)32(39(31)53-11)21-48-38(37(25(4)50)36(22-49)54-48)41(52)45-35-19-28-18-33(24(35)3)42(28,5)6/h12-13,15-17,23-25,28-29,33,35-38,49-50H,14,18-22H2,1-11H3,(H,44,51)(H,45,52)/t24-,25-,28-,29-,33-,35?,36-,37-,38-/m0/s1
• InChIKey: LEBBDGDYJXFVQB-UONSRQBUSA-N
• XLogP: 4.93
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419875) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(-c2cc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@H]([C@H](C)O)[C@H]1C(=O)NC1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is LEBBDGDYJXFVQB-UONSRQBUSA-N. The full InChI is InChI=1S/C42H64FN5O6/c1-23(2)14-29(20-46(7)8)44-40(51)27-15-26(16-30(17-27)47(9)10)31-12-13-34(43)32(39(31)53-11)21-48-38(37(25(4)50)36(22-49)54-48)41(52)45-35-19-28-18-33(24(35)3)42(28,5)6/h12-13,15-17,23-25,28-29,33,35-38,49-50H,14,18-22H2,1-11H3,(H,44,51)(H,45,52)/t24-,25-,28-,29-,33-,35?,36-,37-,38-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 754.00 g/mol, XLogP of 4.93, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).