tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate

C29H38ClN5O4Si — CID 66938773

About tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 66938773) has the molecular formula C29H38ClN5O4Si and a molecular weight of 584.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate
• PubChem CID: 66938773
• Molecular Formula: C29H38ClN5O4Si
• Molecular Weight: 584.19 g/mol
• Exact Mass: 583.24
• IUPAC Name: tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)noc3c2)c(Cl)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C29H38ClN5O4Si/c1-29(2,3)38-28(36)32-22(16-19-10-8-7-9-11-19)27-33-24(20-12-13-21-23(17-20)39-34-26(21)31)25(30)35(27)18-37-14-15-40(4,5)6/h7-13,17,22H,14-16,18H2,1-6H3,(H2,31,34)(H,32,36)/t22-/m0/s1
• InChIKey: OZYGWTBIJJDPDF-QFIPXVFZSA-N
• XLogP: 7.05
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.19
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate (CID 66938773) is tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)noc3c2)c(Cl)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate?

The InChIKey is OZYGWTBIJJDPDF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38ClN5O4Si/c1-29(2,3)38-28(36)32-22(16-19-10-8-7-9-11-19)27-33-24(20-12-13-21-23(17-20)39-34-26(21)31)25(30)35(27)18-37-14-15-40(4,5)6/h7-13,17,22H,14-16,18H2,1-6H3,(H2,31,34)(H,32,36)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate?

tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 584.19 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 66938773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).