2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid

C29H27F5N2O6S — CID 135257625

About 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid

2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid (PubChem CID 135257625) has the molecular formula C29H27F5N2O6S and a molecular weight of 626.60 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid
• PubChem CID: 135257625
• Molecular Formula: C29H27F5N2O6S
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.15
• IUPAC Name: 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid
• SMILES: CCCN(CC(=O)N(Cc1ccc(C2CCOC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C29H27F5N2O6S/c1-2-10-35(43(41)28-26(33)24(31)23(30)25(32)27(28)34)14-22(38)36(19-7-8-20(29(39)40)21(37)12-19)13-16-3-5-17(6-4-16)18-9-11-42-15-18/h3-8,12,18,37H,2,9-11,13-15H2,1H3,(H,39,40)
• InChIKey: MQFHJIADBAZXRY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid (CID 135257625) is 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid is CCCN(CC(=O)N(Cc1ccc(C2CCOC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

The InChIKey is MQFHJIADBAZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O6S/c1-2-10-35(43(41)28-26(33)24(31)23(30)25(32)27(28)34)14-22(38)36(19-7-8-20(29(39)40)21(37)12-19)13-16-3-5-17(6-4-16)18-9-11-42-15-18/h3-8,12,18,37H,2,9-11,13-15H2,1H3,(H,39,40).

What are the key properties of 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid has a molecular weight of 626.60 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[4-(oxolan-3-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 135257625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).