(2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid

C32H28F3N5O4 — CID 146614401

About (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid

(2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146614401) has the molecular formula C32H28F3N5O4 and a molecular weight of 603.60 g/mol. Its IUPAC name is (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146614401
• Molecular Formula: C32H28F3N5O4
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.21
• IUPAC Name: (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CC[C@@H](Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(=O)O)cc1)C(F)(F)F
• InChI: InChI=1S/C32H28F3N5O4/c1-3-27(32(33,34)35)38-21-9-6-18(7-10-21)29(41)39-25(31(43)44)16-19-8-11-23(28-22(19)5-4-13-37-28)24-15-20-17-36-14-12-26(20)40(2)30(24)42/h4-15,17,25,27,38H,3,16H2,1-2H3,(H,39,41)(H,43,44)/t25-,27+/m0/s1
• InChIKey: XMEALNKWMHPXOG-AHKZPQOWSA-N
• XLogP: 5.33
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146614401) is (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is CC[C@@H](Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(=O)O)cc1)C(F)(F)F.

What is the InChIKey of (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is XMEALNKWMHPXOG-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H28F3N5O4/c1-3-27(32(33,34)35)38-21-9-6-18(7-10-21)29(41)39-25(31(43)44)16-19-8-11-23(28-22(19)5-4-13-37-28)24-15-20-17-36-14-12-26(20)40(2)30(24)42/h4-15,17,25,27,38H,3,16H2,1-2H3,(H,39,41)(H,43,44)/t25-,27+/m0/s1.

What are the key properties of (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

(2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 603.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).