(3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide

C35H50N2O5Si — CID 25109994

About (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide

(3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide (PubChem CID 25109994) has the molecular formula C35H50N2O5Si and a molecular weight of 606.88 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide
• PubChem CID: 25109994
• Molecular Formula: C35H50N2O5Si
• Molecular Weight: 606.88 g/mol
• Exact Mass: 606.35
• IUPAC Name: (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide
• SMILES: C=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
• InChI: InChI=1S/C35H50N2O5Si/c1-8-15-31(34(39)37-32(25-41-35(37)40)22-29-16-11-9-12-17-29)23-33(38)36(24-30-18-13-10-14-19-30)20-21-42-43(26(2)3,27(4)5)28(6)7/h8-14,16-19,26-28,31-32H,1,15,20-25H2,2-7H3/t31-,32+/m0/s1
• InChIKey: MSCRALXTGPWYOO-AJQTZOPKSA-N
• XLogP: 7.38
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.88
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide?

The IUPAC name of (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide (CID 25109994) is (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide.

What is the SMILES notation for (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide?

The canonical SMILES for (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide is C=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.

What is the InChIKey of (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide?

The InChIKey is MSCRALXTGPWYOO-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H50N2O5Si/c1-8-15-31(34(39)37-32(25-41-35(37)40)22-29-16-11-9-12-17-29)23-33(38)36(24-30-18-13-10-14-19-30)20-21-42-43(26(2)3,27(4)5)28(6)7/h8-14,16-19,26-28,31-32H,1,15,20-25H2,2-7H3/t31-,32+/m0/s1.

What are the key properties of (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide?

(3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide has a molecular weight of 606.88 g/mol, XLogP of 7.38, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-N-[2-tri(propan-2-yl)silyloxyethyl]hex-5-enamide is sourced from PubChem (CID 25109994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).