5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid

C29H24F6N2O5S — CID 135257633

About 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid

5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid (PubChem CID 135257633) has the molecular formula C29H24F6N2O5S and a molecular weight of 626.58 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 135257633
• Molecular Formula: C29H24F6N2O5S
• Molecular Weight: 626.58 g/mol
• Exact Mass: 626.13
• IUPAC Name: 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1cc(F)c(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2Sc2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C29H24F6N2O5S/c30-18-11-17(29(40)41)21(38)12-20(18)36(13-14-1-3-15(4-2-14)16-6-9-42-10-7-16)28(39)19-5-8-37(19)43-27-25(34)23(32)22(31)24(33)26(27)35/h1-4,11-12,16,19,38H,5-10,13H2,(H,40,41)/t19-/m1/s1
• InChIKey: SOGCYAPIUBKJOT-LJQANCHMSA-N
• XLogP: 6.13
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid (CID 135257633) is 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid is O=C(O)c1cc(F)c(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2Sc2c(F)c(F)c(F)c(F)c2F)cc1O.

What is the InChIKey of 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid?

The InChIKey is SOGCYAPIUBKJOT-LJQANCHMSA-N. The full InChI is InChI=1S/C29H24F6N2O5S/c30-18-11-17(29(40)41)21(38)12-20(18)36(13-14-1-3-15(4-2-14)16-6-9-42-10-7-16)28(39)19-5-8-37(19)43-27-25(34)23(32)22(31)24(33)26(27)35/h1-4,11-12,16,19,38H,5-10,13H2,(H,40,41)/t19-/m1/s1.

What are the key properties of 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid?

5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid has a molecular weight of 626.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-hydroxy-4-[[4-(oxan-4-yl)phenyl]methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 135257633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).