(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide

C39H48N2O4Si — CID 10919301

About (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide

(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide (PubChem CID 10919301) has the molecular formula C39H48N2O4Si and a molecular weight of 636.91 g/mol. Its IUPAC name is (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide.

Molecular Properties

• Compound Name: (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide
• PubChem CID: 10919301
• Molecular Formula: C39H48N2O4Si
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.34
• IUPAC Name: (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](O)Cc1ccccc1
• InChI: InChI=1S/C39H48N2O4Si/c1-38(2,3)46(4,5)45-29-34(40-37(44)35(42)28-30-18-10-6-11-19-30)26-27-36(43)41-39(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,42H,26-29H2,1-5H3,(H,40,44)(H,41,43)/t34-,35+/m0/s1
• InChIKey: ZODPYBWBHKJOQJ-OIDHKYIRSA-N
• XLogP: 6.99
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide?

The IUPAC name of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide (CID 10919301) is (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide.

What is the SMILES notation for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide?

The canonical SMILES for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide is CC(C)(C)[Si](C)(C)OC[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](O)Cc1ccccc1.

What is the InChIKey of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide?

The InChIKey is ZODPYBWBHKJOQJ-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H48N2O4Si/c1-38(2,3)46(4,5)45-29-34(40-37(44)35(42)28-30-18-10-6-11-19-30)26-27-36(43)41-39(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,42H,26-29H2,1-5H3,(H,40,44)(H,41,43)/t34-,35+/m0/s1.

What are the key properties of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide?

(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide has a molecular weight of 636.91 g/mol, XLogP of 6.99, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-N-tritylpentanamide is sourced from PubChem (CID 10919301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).