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

C41H54N4O7 — CID 58419619

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

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419619) has the molecular formula C41H54N4O7 and a molecular weight of 714.90 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419619
• Molecular Formula: C41H54N4O7
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.40
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-c1cc(C(=O)NOCc2ccccc2)cc(N(C)C)c1
• InChI: InChI=1S/C41H54N4O7/c1-24-33-19-30(41(33,3)4)20-34(24)42-40(49)37-36(25(2)47)35(22-46)52-45(37)21-27-14-11-15-32(38(27)50-7)28-16-29(18-31(17-28)44(5)6)39(48)43-51-23-26-12-9-8-10-13-26/h8-18,24-25,30,33-37,46-47H,19-23H2,1-7H3,(H,42,49)(H,43,48)/t24-,25-,30-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: JAFDRDXOCPZNTD-GVTVMHBKSA-N
• XLogP: 4.95
• TPSA: 132.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419619) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-c1cc(C(=O)NOCc2ccccc2)cc(N(C)C)c1.

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

The InChIKey is JAFDRDXOCPZNTD-GVTVMHBKSA-N. The full InChI is InChI=1S/C41H54N4O7/c1-24-33-19-30(41(33,3)4)20-34(24)42-40(49)37-36(25(2)47)35(22-46)52-45(37)21-27-14-11-15-32(38(27)50-7)28-16-29(18-31(17-28)44(5)6)39(48)43-51-23-26-12-9-8-10-13-26/h8-18,24-25,30,33-37,46-47H,19-23H2,1-7H3,(H,42,49)(H,43,48)/t24-,25-,30-,33-,34-,35-,36-,37-/m0/s1.

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

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 714.90 g/mol, XLogP of 4.95, 13 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-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).