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

C30H27F5N4O5 — CID 146614672

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146614672) has the molecular formula C30H27F5N4O5 and a molecular weight of 618.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
• PubChem CID: 146614672
• Molecular Formula: C30H27F5N4O5
• Molecular Weight: 618.56 g/mol
• Exact Mass: 618.19
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)ccn(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C30H27F5N4O5/c1-4-23(30(33,34)35)37-16-13-19(31)25(20(32)14-16)27(40)38-21(29(42)43)12-15-7-8-18(26-17(15)6-5-10-36-26)24-22(44-3)9-11-39(2)28(24)41/h5-11,13-14,21,23,37H,4,12H2,1-3H3,(H,38,40)(H,42,43)/t21-,23+/m0/s1
• InChIKey: JZXNTEGQBZZUHD-JTHBVZDNSA-N
• XLogP: 5.07
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (CID 146614672) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)ccn(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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?

The InChIKey is JZXNTEGQBZZUHD-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H27F5N4O5/c1-4-23(30(33,34)35)37-16-13-19(31)25(20(32)14-16)27(40)38-21(29(42)43)12-15-7-8-18(26-17(15)6-5-10-36-26)24-22(44-3)9-11-39(2)28(24)41/h5-11,13-14,21,23,37H,4,12H2,1-3H3,(H,38,40)(H,42,43)/t21-,23+/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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 618.56 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 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-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).