5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid

C31H33Cl2N3O7S — CID 166679678

About 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid

5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid (PubChem CID 166679678) has the molecular formula C31H33Cl2N3O7S and a molecular weight of 662.59 g/mol. Its IUPAC name is 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid
• PubChem CID: 166679678
• Molecular Formula: C31H33Cl2N3O7S
• Molecular Weight: 662.59 g/mol
• Exact Mass: 661.14
• IUPAC Name: 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid
• SMILES: O=CN(c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1)S(=O)(=O)CCCCC(=O)O
• InChI: InChI=1S/C31H33Cl2N3O7S/c32-25-4-3-5-26(33)29(25)30-24(31(43-34-30)19-7-8-19)17-42-27-15-23-14-20(27)16-35(23)21-9-11-22(12-10-21)36(18-37)44(40,41)13-2-1-6-28(38)39/h3-5,9-12,18-20,23,27H,1-2,6-8,13-17H2,(H,38,39)/t20-,23-,27+/m0/s1
• InChIKey: VKXVBGOZQDZTGC-XAJLNHFYSA-N
• XLogP: 6.26
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.59
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid?

The IUPAC name of 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid (CID 166679678) is 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid.

What is the SMILES notation for 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid?

The canonical SMILES for 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid is O=CN(c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1)S(=O)(=O)CCCCC(=O)O.

What is the InChIKey of 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid?

The InChIKey is VKXVBGOZQDZTGC-XAJLNHFYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O7S/c32-25-4-3-5-26(33)29(25)30-24(31(43-34-30)19-7-8-19)17-42-27-15-23-14-20(27)16-35(23)21-9-11-22(12-10-21)36(18-37)44(40,41)13-2-1-6-28(38)39/h3-5,9-12,18-20,23,27H,1-2,6-8,13-17H2,(H,38,39)/t20-,23-,27+/m0/s1.

What are the key properties of 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid?

5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid has a molecular weight of 662.59 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-formylsulfamoyl]pentanoic acid is sourced from PubChem (CID 166679678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).