(4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide

C26H31N3O5 — CID 93202483

About (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide

(4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 93202483) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93202483
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• SMILES: CCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)NC[C@@H]2CCCO2)c1
• InChI: InChI=1S/C26H31N3O5/c1-3-22(30)28-20-7-4-6-19(14-20)24-23(25(31)27-15-21-8-5-13-33-21)29(26(32)34-24)16-18-11-9-17(2)10-12-18/h4,6-7,9-12,14,21,23-24H,3,5,8,13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t21-,23-,24-/m0/s1
• InChIKey: KJYFQSIHQCNIGW-XWGVYQGASA-N
• XLogP: 3.70
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide (CID 93202483) is (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide is CCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)NC[C@@H]2CCCO2)c1.

What is the InChIKey of (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The InChIKey is KJYFQSIHQCNIGW-XWGVYQGASA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-22(30)28-20-7-4-6-19(14-20)24-23(25(31)27-15-21-8-5-13-33-21)29(26(32)34-24)16-18-11-9-17(2)10-12-18/h4,6-7,9-12,14,21,23-24H,3,5,8,13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t21-,23-,24-/m0/s1.

What are the key properties of (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

(4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-3-[(4-methylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93202483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).