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

C33H30F8N4O5 — CID 163720707

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid (PubChem CID 163720707) has the molecular formula C33H30F8N4O5 and a molecular weight of 714.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid
• PubChem CID: 163720707
• Molecular Formula: C33H30F8N4O5
• Molecular Weight: 714.61 g/mol
• Exact Mass: 714.21
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncc(C(C)O)cc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C33H30F8N4O5/c1-5-25(33(39,40)41)43-18-11-22(34)27(23(35)12-18)29(47)44-24(31(49)50)10-16-6-7-19(28-20(16)9-17(13-42-28)15(3)46)26-21(32(36,37)38)8-14(2)45(4)30(26)48/h6-9,11-13,15,24-25,43,46H,5,10H2,1-4H3,(H,44,47)(H,49,50)/t15?,24-,25+/m0/s1
• InChIKey: KRICHDNXAGOQSC-XBUOOGCBSA-N
• XLogP: 6.44
• TPSA: 133.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid (CID 163720707) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncc(C(C)O)cc23)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid?

The InChIKey is KRICHDNXAGOQSC-XBUOOGCBSA-N. The full InChI is InChI=1S/C33H30F8N4O5/c1-5-25(33(39,40)41)43-18-11-22(34)27(23(35)12-18)29(47)44-24(31(49)50)10-16-6-7-19(28-20(16)9-17(13-42-28)15(3)46)26-21(32(36,37)38)8-14(2)45(4)30(26)48/h6-9,11-13,15,24-25,43,46H,5,10H2,1-4H3,(H,44,47)(H,49,50)/t15?,24-,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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid has a molecular weight of 714.61 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-(1-hydroxyethyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 163720707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).