(3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide

C44H52N2O2Si — CID 11607153

About (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide

(3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide (PubChem CID 11607153) has the molecular formula C44H52N2O2Si and a molecular weight of 669.00 g/mol. Its IUPAC name is (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide
• PubChem CID: 11607153
• Molecular Formula: C44H52N2O2Si
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.38
• IUPAC Name: (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide
• SMILES: C[C@@H](CC(=O)N(C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C44H52N2O2Si/c1-35(46(33-37-22-12-7-13-23-37)34-38-24-14-8-15-25-38)32-42(47)45(6)36(2)43(39-26-16-9-17-27-39)48-49(44(3,4)5,40-28-18-10-19-29-40)41-30-20-11-21-31-41/h7-31,35-36,43H,32-34H2,1-6H3/t35-,36-,43+/m0/s1
• InChIKey: YPKLOIQEYRWOGG-UFNASBJGSA-N
• XLogP: 8.63
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.00
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide?

The IUPAC name of (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide (CID 11607153) is (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide.

What is the SMILES notation for (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide?

The canonical SMILES for (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide is C[C@@H](CC(=O)N(C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide?

The InChIKey is YPKLOIQEYRWOGG-UFNASBJGSA-N. The full InChI is InChI=1S/C44H52N2O2Si/c1-35(46(33-37-22-12-7-13-23-37)34-38-24-14-8-15-25-38)32-42(47)45(6)36(2)43(39-26-16-9-17-27-39)48-49(44(3,4)5,40-28-18-10-19-29-40)41-30-20-11-21-31-41/h7-31,35-36,43H,32-34H2,1-6H3/t35-,36-,43+/m0/s1.

What are the key properties of (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide?

(3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide has a molecular weight of 669.00 g/mol, XLogP of 8.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide is sourced from PubChem (CID 11607153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).