(4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C29H36N2O4 — CID 139911566

About (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 139911566) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
• PubChem CID: 139911566
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
• SMILES: CCCCCCCc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1
• InChI: InChI=1S/C29H36N2O4/c1-4-5-6-7-9-12-21-15-17-23(18-16-21)24-20-25(35-30-24)27(32)31-26(29(2,3)34-28(31)33)19-22-13-10-8-11-14-22/h8,10-11,13-18,25-26H,4-7,9,12,19-20H2,1-3H3/t25-,26-/m0/s1
• InChIKey: VSZBRXNLRVZTDE-UIOOFZCWSA-N
• XLogP: 6.06
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 139911566) is (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CCCCCCCc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1.

What is the InChIKey of (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?

The InChIKey is VSZBRXNLRVZTDE-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-5-6-7-9-12-21-15-17-23(18-16-21)24-20-25(35-30-24)27(32)31-26(29(2,3)34-28(31)33)19-22-13-10-8-11-14-22/h8,10-11,13-18,25-26H,4-7,9,12,19-20H2,1-3H3/t25-,26-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 476.62 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139911566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).