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

C33H42N4O4 — CID 58598061

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58598061) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58598061
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(-n4ccnc4)cc3)c2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C33H42N4O4/c1-20-27-15-25(33(27,3)4)16-28(20)35-32(40)31-30(21(2)39)29(18-38)41-37(31)17-22-6-5-7-24(14-22)23-8-10-26(11-9-23)36-13-12-34-19-36/h5-14,19-21,25,27-31,38-39H,15-18H2,1-4H3,(H,35,40)/t20-,21-,25-,27+,28-,29-,30+,31-/m0/s1
• InChIKey: MJVQXCZOIWKGHF-FONLFMDHSA-N
• XLogP: 4.20
• TPSA: 99.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58598061) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(-n4ccnc4)cc3)c2)C[C@@H]2C[C@H]1C2(C)C.

What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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 MJVQXCZOIWKGHF-FONLFMDHSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-20-27-15-25(33(27,3)4)16-28(20)35-32(40)31-30(21(2)39)29(18-38)41-37(31)17-22-6-5-7-24(14-22)23-8-10-26(11-9-23)36-13-12-34-19-36/h5-14,19-21,25,27-31,38-39H,15-18H2,1-4H3,(H,35,40)/t20-,21-,25-,27+,28-,29-,30+,31-/m0/s1.

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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 558.72 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(4-imidazol-1-ylphenyl)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 58598061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).