N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide

C30H45F5N4O4Si — CID 171777822

About N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 171777822) has the molecular formula C30H45F5N4O4Si and a molecular weight of 648.79 g/mol. Its IUPAC name is N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide
• PubChem CID: 171777822
• Molecular Formula: C30H45F5N4O4Si
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.31
• IUPAC Name: N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide
• SMILES: C[C@@H](O[C@H](C)C(F)(F)F)[C@H](N)c1nc2cc([C@@H](COC3CC3)NC(=O)CC3CC(F)(F)C3)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C30H45F5N4O4Si/c1-18(43-19(2)30(33,34)35)27(36)28-38-23-13-21(6-9-25(23)39(28)17-41-10-11-44(3,4)5)24(16-42-22-7-8-22)37-26(40)12-20-14-29(31,32)15-20/h6,9,13,18-20,22,24,27H,7-8,10-12,14-17,36H2,1-5H3,(H,37,40)/t18-,19-,24-,27+/m1/s1
• InChIKey: YYGYCCDYTZSRMP-HODYICPISA-N
• XLogP: 6.48
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The IUPAC name of N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 171777822) is N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide.

What is the SMILES notation for N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The canonical SMILES for N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide is C[C@@H](O[C@H](C)C(F)(F)F)[C@H](N)c1nc2cc([C@@H](COC3CC3)NC(=O)CC3CC(F)(F)C3)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The InChIKey is YYGYCCDYTZSRMP-HODYICPISA-N. The full InChI is InChI=1S/C30H45F5N4O4Si/c1-18(43-19(2)30(33,34)35)27(36)28-38-23-13-21(6-9-25(23)39(28)17-41-10-11-44(3,4)5)24(16-42-22-7-8-22)37-26(40)12-20-14-29(31,32)15-20/h6,9,13,18-20,22,24,27H,7-8,10-12,14-17,36H2,1-5H3,(H,37,40)/t18-,19-,24-,27+/m1/s1.

What are the key properties of N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide?

N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 648.79 g/mol, XLogP of 6.48, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 171777822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).