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

C41H62N4O6 — CID 88999579

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

(3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999579) has the molecular formula C41H62N4O6 and a molecular weight of 706.97 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 88999579
• Molecular Formula: C41H62N4O6
• Molecular Weight: 706.97 g/mol
• Exact Mass: 706.47
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-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@@](C)([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1
• InChI: InChI=1S/C41H62N4O6/c1-24(2)17-31(22-44(8)9)42-38(48)28-14-11-13-27(18-28)32-16-12-15-29(37(32)50-10)21-45-36(35(26(4)47)34(23-46)51-45)39(49)43-33-19-30-20-41(7,25(33)3)40(30,5)6/h11-16,18,24-26,30-31,33-36,46-47H,17,19-23H2,1-10H3,(H,42,48)(H,43,49)/t25-,26+,30+,31-,33+,34+,35-,36+,41+/m1/s1
• InChIKey: LRHDPFUASOBKJH-HALCOLAJSA-N
• XLogP: 5.12
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999579) is (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-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@@](C)([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1.

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

The InChIKey is LRHDPFUASOBKJH-HALCOLAJSA-N. The full InChI is InChI=1S/C41H62N4O6/c1-24(2)17-31(22-44(8)9)42-38(48)28-14-11-13-27(18-28)32-16-12-15-29(37(32)50-10)21-45-36(35(26(4)47)34(23-46)51-45)39(49)43-33-19-30-20-41(7,25(33)3)40(30,5)6/h11-16,18,24-26,30-31,33-36,46-47H,17,19-23H2,1-10H3,(H,42,48)(H,43,49)/t25-,26+,30+,31-,33+,34+,35-,36+,41+/m1/s1.

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

(3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 706.97 g/mol, XLogP of 5.12, 14 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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-1,2,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).