(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid

C37H26F4N4O6S — CID 146567030

About (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid (PubChem CID 146567030) has the molecular formula C37H26F4N4O6S and a molecular weight of 730.70 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid
• PubChem CID: 146567030
• Molecular Formula: C37H26F4N4O6S
• Molecular Weight: 730.70 g/mol
• Exact Mass: 730.15
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid
• SMILES: COc1c(F)cccc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(NS(=O)(=O)c3ccc(-c4ccnc(F)c4)cc3)cc2F)C(=O)O)c2cccnc12
• InChI: InChI=1S/C37H26F4N4O6S/c1-51-35-27(4-2-6-28(35)38)26-12-9-22(25-5-3-14-43-34(25)26)16-31(37(47)48)44-36(46)33-29(39)18-23(19-30(33)40)45-52(49,50)24-10-7-20(8-11-24)21-13-15-42-32(41)17-21/h2-15,17-19,31,45H,16H2,1H3,(H,44,46)(H,47,48)/t31-/m0/s1
• InChIKey: XGGPGYOAAWIRJP-HKBQPEDESA-N
• XLogP: 6.76
• TPSA: 147.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.70
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid (CID 146567030) is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid is COc1c(F)cccc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(NS(=O)(=O)c3ccc(-c4ccnc(F)c4)cc3)cc2F)C(=O)O)c2cccnc12.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid?

The InChIKey is XGGPGYOAAWIRJP-HKBQPEDESA-N. The full InChI is InChI=1S/C37H26F4N4O6S/c1-51-35-27(4-2-6-28(35)38)26-12-9-22(25-5-3-14-43-34(25)26)16-31(37(47)48)44-36(46)33-29(39)18-23(19-30(33)40)45-52(49,50)24-10-7-20(8-11-24)21-13-15-42-32(41)17-21/h2-15,17-19,31,45H,16H2,1H3,(H,44,46)(H,47,48)/t31-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid has a molecular weight of 730.70 g/mol, XLogP of 6.76, 11 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-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(3-fluoro-2-methoxyphenyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).