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

C34H26F8N4O4 — CID 146566996

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid (PubChem CID 146566996) has the molecular formula C34H26F8N4O4 and a molecular weight of 706.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
• PubChem CID: 146566996
• Molecular Formula: C34H26F8N4O4
• Molecular Weight: 706.59 g/mol
• Exact Mass: 706.18
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C34H26F8N4O4/c1-3-25(33(37,38)39)44-17-14-21(35)27(22(36)15-17)30(47)45-23(32(49)50)13-16-10-11-20(29-18(16)8-6-12-43-29)26-28(34(40,41)42)19-7-4-5-9-24(19)46(2)31(26)48/h4-12,14-15,23,25,44H,3,13H2,1-2H3,(H,45,47)(H,49,50)/t23-,25+/m0/s1
• InChIKey: SMQGDRQDWFKPGV-UKILVPOCSA-N
• XLogP: 7.23
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.59
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid (CID 146566996) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.

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

The InChIKey is SMQGDRQDWFKPGV-UKILVPOCSA-N. The full InChI is InChI=1S/C34H26F8N4O4/c1-3-25(33(37,38)39)44-17-14-21(35)27(22(36)15-17)30(47)45-23(32(49)50)13-16-10-11-20(29-18(16)8-6-12-43-29)26-28(34(40,41)42)19-7-4-5-9-24(19)46(2)31(26)48/h4-12,14-15,23,25,44H,3,13H2,1-2H3,(H,45,47)(H,49,50)/t23-,25+/m0/s1.

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid has a molecular weight of 706.59 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).