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

C38H29F3N4O6S — CID 146567157

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

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid (PubChem CID 146567157) has the molecular formula C38H29F3N4O6S and a molecular weight of 726.73 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2-methoxy-6-methylphenyl)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-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid
• PubChem CID: 146567157
• Molecular Formula: C38H29F3N4O6S
• Molecular Weight: 726.73 g/mol
• Exact Mass: 726.18
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid
• SMILES: COc1cccc(C)c1-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/C38H29F3N4O6S/c1-21-5-3-7-32(51-2)34(21)28-13-10-24(27-6-4-15-43-36(27)28)17-31(38(47)48)44-37(46)35-29(39)19-25(20-30(35)40)45-52(49,50)26-11-8-22(9-12-26)23-14-16-42-33(41)18-23/h3-16,18-20,31,45H,17H2,1-2H3,(H,44,46)(H,47,48)/t31-/m0/s1
• InChIKey: PBXDCLPHXUTBBO-HKBQPEDESA-N
• XLogP: 6.92
• 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	726.73
LogP ≤ 5	6.92
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-(2-methoxy-6-methylphenyl)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-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid (CID 146567157) is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2-methoxy-6-methylphenyl)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-(2-methoxy-6-methylphenyl)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-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid is COc1cccc(C)c1-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-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid?

The InChIKey is PBXDCLPHXUTBBO-HKBQPEDESA-N. The full InChI is InChI=1S/C38H29F3N4O6S/c1-21-5-3-7-32(51-2)34(21)28-13-10-24(27-6-4-15-43-36(27)28)17-31(38(47)48)44-37(46)35-29(39)19-25(20-30(35)40)45-52(49,50)26-11-8-22(9-12-26)23-14-16-42-33(41)18-23/h3-16,18-20,31,45H,17H2,1-2H3,(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-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid has a molecular weight of 726.73 g/mol, XLogP of 6.92, 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-(2-methoxy-6-methylphenyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).