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

C36H47N5O5 — CID 88999434

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999434) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 88999434
• Molecular Formula: C36H47N5O5
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.36
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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(-c3cccc(C(=O)NCCc4cnc[nH]4)c3)c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C36H47N5O5/c1-21-29-15-27(36(29,3)4)16-30(21)40-35(45)33-32(22(2)43)31(19-42)46-41(33)18-23-7-5-8-24(13-23)25-9-6-10-26(14-25)34(44)38-12-11-28-17-37-20-39-28/h5-10,13-14,17,20-22,27,29-33,42-43H,11-12,15-16,18-19H2,1-4H3,(H,37,39)(H,38,44)(H,40,45)/t21-,22-,27+,29-,30-,31-,32+,33-/m0/s1
• InChIKey: INZUHPGBZJDGOC-GKLWYWAVSA-N
• XLogP: 3.71
• TPSA: 139.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
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-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999434) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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(-c3cccc(C(=O)NCCc4cnc[nH]4)c3)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-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is INZUHPGBZJDGOC-GKLWYWAVSA-N. The full InChI is InChI=1S/C36H47N5O5/c1-21-29-15-27(36(29,3)4)16-30(21)40-35(45)33-32(22(2)43)31(19-42)46-41(33)18-23-7-5-8-24(13-23)25-9-6-10-26(14-25)34(44)38-12-11-28-17-37-20-39-28/h5-10,13-14,17,20-22,27,29-33,42-43H,11-12,15-16,18-19H2,1-4H3,(H,37,39)(H,38,44)(H,40,45)/t21-,22-,27+,29-,30-,31-,32+,33-/m0/s1.

What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 629.80 g/mol, XLogP of 3.71, 11 rotatable bonds, 5 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-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).