benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C32H49N3O8Si — CID 135024237

About benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 135024237) has the molecular formula C32H49N3O8Si and a molecular weight of 631.84 g/mol. Its IUPAC name is benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• PubChem CID: 135024237
• Molecular Formula: C32H49N3O8Si
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.33
• IUPAC Name: benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](C[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H49N3O8Si/c1-31(2,3)42-28(37)33-20-27(43-44(7,8)32(4,5)6)19-26(21-36)35(30(39)41-23-25-17-13-10-14-18-25)34-29(38)40-22-24-15-11-9-12-16-24/h9-18,26-27,36H,19-23H2,1-8H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1
• InChIKey: RBAWOWFPTNQUMS-RRPNLBNLSA-N
• XLogP: 6.13
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The IUPAC name of benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 135024237) is benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

What is the SMILES notation for benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The canonical SMILES for benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(C)(C)OC(=O)NC[C@@H](C[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The InChIKey is RBAWOWFPTNQUMS-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H49N3O8Si/c1-31(2,3)42-28(37)33-20-27(43-44(7,8)32(4,5)6)19-26(21-36)35(30(39)41-23-25-17-13-10-14-18-25)34-29(38)40-22-24-15-11-9-12-16-24/h9-18,26-27,36H,19-23H2,1-8H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1.

What are the key properties of benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 631.84 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 135024237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).