3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C36H40F3N5O6 — CID 154158600

About 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 154158600) has the molecular formula C36H40F3N5O6 and a molecular weight of 695.74 g/mol. Its IUPAC name is 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• PubChem CID: 154158600
• Molecular Formula: C36H40F3N5O6
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.29
• IUPAC Name: 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• SMILES: CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2cc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
• InChI: InChI=1S/C36H40F3N5O6/c1-5-35(41)18-29(28-17-27(48-4)6-7-30(28)44(35)33(47)50-21-34(2,3)32(45)46)31-24(16-26(20-42-31)43-8-10-49-11-9-43)13-22-12-23(19-40)15-25(14-22)36(37,38)39/h6-7,12,14-17,20,29H,5,8-11,13,18,21,41H2,1-4H3,(H,45,46)/t29-,35+/m0/s1
• InChIKey: KUWUGWPIFYXNQT-WHMAPKLYSA-N
• XLogP: 6.06
• TPSA: 151.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 154158600) is 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2cc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O.

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

The InChIKey is KUWUGWPIFYXNQT-WHMAPKLYSA-N. The full InChI is InChI=1S/C36H40F3N5O6/c1-5-35(41)18-29(28-17-27(48-4)6-7-30(28)44(35)33(47)50-21-34(2,3)32(45)46)31-24(16-26(20-42-31)43-8-10-49-11-9-43)13-22-12-23(19-40)15-25(14-22)36(37,38)39/h6-7,12,14-17,20,29H,5,8-11,13,18,21,41H2,1-4H3,(H,45,46)/t29-,35+/m0/s1.

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

3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 695.74 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154158600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).