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

C30H27F5N4O4 — CID 146567026

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146567026) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
• PubChem CID: 146567026
• Molecular Formula: C30H27F5N4O4
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.20
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)ccc3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C30H27F5N4O4/c1-4-24(30(33,34)35)38-17-13-20(31)25(21(32)14-17)28(40)39-22(29(41)42)12-16-8-9-19(26-18(16)6-5-11-36-26)27-23(43-3)10-7-15(2)37-27/h5-11,13-14,22,24,38H,4,12H2,1-3H3,(H,39,40)(H,41,42)/t22-,24+/m0/s1
• InChIKey: DSOZUZSVKNPJFU-LADGPHEKSA-N
• XLogP: 6.07
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	6.07
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-(3-methoxy-6-methyl-2-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid (CID 146567026) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-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-(3-methoxy-6-methyl-2-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)ccc3OC)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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid?

The InChIKey is DSOZUZSVKNPJFU-LADGPHEKSA-N. The full InChI is InChI=1S/C30H27F5N4O4/c1-4-24(30(33,34)35)38-17-13-20(31)25(21(32)14-17)28(40)39-22(29(41)42)12-16-8-9-19(26-18(16)6-5-11-36-26)27-23(43-3)10-7-15(2)37-27/h5-11,13-14,22,24,38H,4,12H2,1-3H3,(H,39,40)(H,41,42)/t22-,24+/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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 602.56 g/mol, XLogP of 6.07, 10 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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).