(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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

C41H61FN4O6 — CID 59724882

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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 59724882) has the molecular formula C41H61FN4O6 and a molecular weight of 724.96 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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: 59724882
• Molecular Formula: C41H61FN4O6
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.46
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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
• 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)N[C@H](CN(C)C)CC(C)(C)C)c1
• InChI: InChI=1S/C41H61FN4O6/c1-23-31-17-27(41(31,6)7)18-33(23)44-39(50)36-35(24(2)48)34(22-47)52-46(36)20-26-12-11-13-29(37(26)51-10)25-14-15-32(42)30(16-25)38(49)43-28(21-45(8)9)19-40(3,4)5/h11-16,23-24,27-28,31,33-36,47-48H,17-22H2,1-10H3,(H,43,49)(H,44,50)/t23-,24-,27+,28-,31+,33-,34-,35+,36-/m0/s1
• InChIKey: XNKPLNOGQDZQHU-QDYNFQAZSA-N
• XLogP: 5.26
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	5.26
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-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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 59724882) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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 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)N[C@H](CN(C)C)CC(C)(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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 XNKPLNOGQDZQHU-QDYNFQAZSA-N. The full InChI is InChI=1S/C41H61FN4O6/c1-23-31-17-27(41(31,6)7)18-33(23)44-39(50)36-35(24(2)48)34(22-47)52-46(36)20-26-12-11-13-29(37(26)51-10)25-14-15-32(42)30(16-25)38(49)43-28(21-45(8)9)19-40(3,4)5/h11-16,23-24,27-28,31,33-36,47-48H,17-22H2,1-10H3,(H,43,49)(H,44,50)/t23-,24-,27+,28-,31+,33-,34-,35+,36-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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 724.96 g/mol, XLogP of 5.26, 13 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-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-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 59724882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).