(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

C31H39N3O5 — CID 66613178

About (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 66613178) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 66613178
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc([C@@H](O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
• InChI: InChI=1S/C31H39N3O5/c1-22(36)28-27(21-35)39-34(20-23-11-9-14-25(19-23)30(37)24-12-5-3-6-13-24)29(28)31(38)32-17-10-18-33(2)26-15-7-4-8-16-26/h3-9,11-16,19,22,27-30,35-37H,10,17-18,20-21H2,1-2H3,(H,32,38)/t22-,27-,28+,29-,30+/m1/s1
• InChIKey: XNVJVQACMAJKKV-GLNWHTCCSA-N
• XLogP: 2.88
• TPSA: 105.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 66613178) is (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc([C@@H](O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.

What is the InChIKey of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is XNVJVQACMAJKKV-GLNWHTCCSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-22(36)28-27(21-35)39-34(20-23-11-9-14-25(19-23)30(37)24-12-5-3-6-13-24)29(28)31(38)32-17-10-18-33(2)26-15-7-4-8-16-26/h3-9,11-16,19,22,27-30,35-37H,10,17-18,20-21H2,1-2H3,(H,32,38)/t22-,27-,28+,29-,30+/m1/s1.

What are the key properties of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 66613178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).