tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid

C32H37FN4O5 — CID 69230966

About tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid (PubChem CID 69230966) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 69230966
• Molecular Formula: C32H37FN4O5
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.27
• IUPAC Name: tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid
• SMILES: COc1ccc(CCN2C(=O)C(NC(=O)C[C@@H](Cc3ccccc3F)N(C(=O)O)C(C)(C)C)Cc3ncccc32)cc1
• InChI: InChI=1S/C32H37FN4O5/c1-32(2,3)37(31(40)41)23(18-22-8-5-6-9-25(22)33)19-29(38)35-27-20-26-28(10-7-16-34-26)36(30(27)39)17-15-21-11-13-24(42-4)14-12-21/h5-14,16,23,27H,15,17-20H2,1-4H3,(H,35,38)(H,40,41)/t23-,27?/m1/s1
• InChIKey: ZUCOALXENNUWHK-BRIWLPCBSA-N
• XLogP: 4.63
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid (CID 69230966) is tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid is COc1ccc(CCN2C(=O)C(NC(=O)C[C@@H](Cc3ccccc3F)N(C(=O)O)C(C)(C)C)Cc3ncccc32)cc1.

What is the InChIKey of tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is ZUCOALXENNUWHK-BRIWLPCBSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-32(2,3)37(31(40)41)23(18-22-8-5-6-9-25(22)33)19-29(38)35-27-20-26-28(10-7-16-34-26)36(30(27)39)17-15-21-11-13-24(42-4)14-12-21/h5-14,16,23,27H,15,17-20H2,1-4H3,(H,35,38)(H,40,41)/t23-,27?/m1/s1.

What are the key properties of tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid?

tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 576.67 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69230966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).