4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

C34H42FN5O3Si — CID 23985466

About 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (PubChem CID 23985466) has the molecular formula C34H42FN5O3Si and a molecular weight of 615.83 g/mol. Its IUPAC name is 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• PubChem CID: 23985466
• Molecular Formula: C34H42FN5O3Si
• Molecular Weight: 615.83 g/mol
• Exact Mass: 615.30
• IUPAC Name: 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C34H42FN5O3Si/c1-23-31(18-11-24-9-16-28(17-10-24)37-34(42)26-12-14-27(36)15-13-26)43-32(33(23)44(2,3)35)19-20-40-21-30(38-39-40)29(22-41)25-7-5-4-6-8-25/h4-10,12-17,21,23,29,31-33,41H,11,18-20,22,36H2,1-3H3,(H,37,42)/t23-,29?,31+,32-,33+/m1/s1
• InChIKey: QZQYTNMTHGRPGS-BIKKNTDTSA-N
• XLogP: 6.21
• TPSA: 115.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.83
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (CID 23985466) is 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

What is the SMILES notation for 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The canonical SMILES for 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1.

What is the InChIKey of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The InChIKey is QZQYTNMTHGRPGS-BIKKNTDTSA-N. The full InChI is InChI=1S/C34H42FN5O3Si/c1-23-31(18-11-24-9-16-28(17-10-24)37-34(42)26-12-14-27(36)15-13-26)43-32(33(23)44(2,3)35)19-20-40-21-30(38-39-40)29(22-41)25-7-5-4-6-8-25/h4-10,12-17,21,23,29,31-33,41H,11,18-20,22,36H2,1-3H3,(H,37,42)/t23-,29?,31+,32-,33+/m1/s1.

What are the key properties of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide has a molecular weight of 615.83 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 23985466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).