(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C43H64N4O7 — CID 58420333

About (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420333) has the molecular formula C43H64N4O7 and a molecular weight of 749.01 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58420333
• Molecular Formula: C43H64N4O7
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.48
• IUPAC Name: (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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)NC2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)N[C@H](CN(C)C)CC(C)(C)C)c1)OCC2
• InChI: InChI=1S/C43H64N4O7/c1-24-33-18-29(43(33,6)7)19-34(24)45-41(51)37-36(25(2)49)35(23-48)54-47(37)21-27-12-11-13-31(38(27)52-10)28-16-26-14-15-53-39(26)32(17-28)40(50)44-30(22-46(8)9)20-42(3,4)5/h11-13,16-17,24-25,29-30,33-37,48-49H,14-15,18-23H2,1-10H3,(H,44,50)(H,45,51)/t24-,25-,29-,30-,33+,34?,35-,36+,37-/m0/s1
• InChIKey: DEFGOCONSXIOMD-GEYPPZJMSA-N
• XLogP: 5.05
• TPSA: 132.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420333) is (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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)NC2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)N[C@H](CN(C)C)CC(C)(C)C)c1)OCC2.

What is the InChIKey of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is DEFGOCONSXIOMD-GEYPPZJMSA-N. The full InChI is InChI=1S/C43H64N4O7/c1-24-33-18-29(43(33,6)7)19-34(24)45-41(51)37-36(25(2)49)35(23-48)54-47(37)21-27-12-11-13-31(38(27)52-10)28-16-26-14-15-53-39(26)32(17-28)40(50)44-30(22-46(8)9)20-42(3,4)5/h11-13,16-17,24-25,29-30,33-37,48-49H,14-15,18-23H2,1-10H3,(H,44,50)(H,45,51)/t24-,25-,29-,30-,33+,34?,35-,36+,37-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 749.01 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-2,3-dihydro-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).