3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C34H38F6N6O6 — CID 154400828

About 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 154400828) has the molecular formula C34H38F6N6O6 and a molecular weight of 740.70 g/mol. Its IUPAC name is 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• PubChem CID: 154400828
• Molecular Formula: C34H38F6N6O6
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.28
• IUPAC Name: 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• SMILES: CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
• InChI: InChI=1S/C34H38F6N6O6/c1-5-32(41)16-22(27-24(6-7-26(44-27)50-4)46(32)30(49)52-18-31(2,3)29(47)48)28-42-17-25(45-8-10-51-11-9-45)23(43-28)14-19-12-20(33(35,36)37)15-21(13-19)34(38,39)40/h6-7,12-13,15,17,22H,5,8-11,14,16,18,41H2,1-4H3,(H,47,48)/t22-,32+/m0/s1
• InChIKey: XJDVXOXTRCNBKM-GHRAFVERSA-N
• XLogP: 6.00
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 154400828) is 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O.

What is the InChIKey of 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

The InChIKey is XJDVXOXTRCNBKM-GHRAFVERSA-N. The full InChI is InChI=1S/C34H38F6N6O6/c1-5-32(41)16-22(27-24(6-7-26(44-27)50-4)46(32)30(49)52-18-31(2,3)29(47)48)28-42-17-25(45-8-10-51-11-9-45)23(43-28)14-19-12-20(33(35,36)37)15-21(13-19)34(38,39)40/h6-7,12-13,15,17,22H,5,8-11,14,16,18,41H2,1-4H3,(H,47,48)/t22-,32+/m0/s1.

What are the key properties of 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 740.70 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154400828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).