ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate

C30H42F3N3O7Si — CID 173253489

About ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate

ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate (PubChem CID 173253489) has the molecular formula C30H42F3N3O7Si and a molecular weight of 641.76 g/mol. Its IUPAC name is ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
• PubChem CID: 173253489
• Molecular Formula: C30H42F3N3O7Si
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.27
• IUPAC Name: ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
• SMILES: CCOC(=O)c1ccn(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H42F3N3O7Si/c1-9-41-25(39)21-15-16-36(24(38)23(21)34-27(40)42-18-20-13-11-10-12-14-20)17-22(37)35-29(19(2)3,43-44(7)8)26(28(4,5)6)30(31,32)33/h10-16,19,26,44H,9,17-18H2,1-8H3,(H,34,40)(H,35,37)
• InChIKey: JEKSTCPZHGHKSM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	5.47
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate (CID 173253489) is ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate is CCOC(=O)c1ccn(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1.

What is the InChIKey of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

The InChIKey is JEKSTCPZHGHKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N3O7Si/c1-9-41-25(39)21-15-16-36(24(38)23(21)34-27(40)42-18-20-13-11-10-12-14-20)17-22(37)35-29(19(2)3,43-44(7)8)26(28(4,5)6)30(31,32)33/h10-16,19,26,44H,9,17-18H2,1-8H3,(H,34,40)(H,35,37).

What are the key properties of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate has a molecular weight of 641.76 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate is sourced from PubChem (CID 173253489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).