benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C29H44N2O8Si — CID 135014421

About benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 135014421) has the molecular formula C29H44N2O8Si and a molecular weight of 576.76 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• PubChem CID: 135014421
• Molecular Formula: C29H44N2O8Si
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.29
• IUPAC Name: benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• SMILES: COC(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC
• InChI: InChI=1S/C29H44N2O8Si/c1-29(2,3)40(6,7)39-25(18-26(35-4)36-5)24(19-32)31(28(34)38-21-23-16-12-9-13-17-23)30-27(33)37-20-22-14-10-8-11-15-22/h8-17,24-26,32H,18-21H2,1-7H3,(H,30,33)/t24-,25+/m0/s1
• InChIKey: CEDHLJUWINCBAZ-LOSJGSFVSA-N
• XLogP: 5.23
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The IUPAC name of benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 135014421) is benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is COC(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC.

What is the InChIKey of benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The InChIKey is CEDHLJUWINCBAZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H44N2O8Si/c1-29(2,3)40(6,7)39-25(18-26(35-4)36-5)24(19-32)31(28(34)38-21-23-16-12-9-13-17-23)30-27(33)37-20-22-14-10-8-11-15-22/h8-17,24-26,32H,18-21H2,1-7H3,(H,30,33)/t24-,25+/m0/s1.

What are the key properties of benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 576.76 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 135014421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).