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

C42H53N3O7 — CID 59724685

About (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-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)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724685) has the molecular formula C42H53N3O7 and a molecular weight of 711.90 g/mol. Its IUPAC name is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724685
• Molecular Formula: C42H53N3O7
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.39
• IUPAC Name: (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,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)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCC2
• InChI: InChI=1S/C42H53N3O7/c1-24-33-20-30(42(33,3)4)21-34(24)44-41(49)37-36(25(2)47)35(23-46)52-45(37)22-28-12-9-13-31(38(28)50-5)29-18-27-15-17-51-39(27)32(19-29)40(48)43-16-14-26-10-7-6-8-11-26/h6-13,18-19,24-25,30,33-37,46-47H,14-17,20-23H2,1-5H3,(H,43,48)(H,44,49)/t24-,25-,30-,33+,34-,35-,36-,37-/m0/s1
• InChIKey: JSLATPHSZFTNBS-QTQUPQTKSA-N
• XLogP: 4.93
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724685) is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,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)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCC2.

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

The InChIKey is JSLATPHSZFTNBS-QTQUPQTKSA-N. The full InChI is InChI=1S/C42H53N3O7/c1-24-33-20-30(42(33,3)4)21-34(24)44-41(49)37-36(25(2)47)35(23-46)52-45(37)22-28-12-9-13-31(38(28)50-5)29-18-27-15-17-51-39(27)32(19-29)40(48)43-16-14-26-10-7-6-8-11-26/h6-13,18-19,24-25,30,33-37,46-47H,14-17,20-23H2,1-5H3,(H,43,48)(H,44,49)/t24-,25-,30-,33+,34-,35-,36-,37-/m0/s1.

What are the key properties of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-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)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 711.90 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).