1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C33H44FN7O7 — CID 153443951

About 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 153443951) has the molecular formula C33H44FN7O7 and a molecular weight of 669.76 g/mol. Its IUPAC name is 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 153443951
• Molecular Formula: C33H44FN7O7
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.33
• IUPAC Name: 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C33H44FN7O7/c1-32(2,47)26-18-36-39-41(26)23-17-25(30(45)38-33(27(42)28(35)43)12-14-48-15-13-33)40(19-23)31(46)24(16-20-6-4-3-5-7-20)37-29(44)21-8-10-22(34)11-9-21/h8-11,18,20,23-25,47H,3-7,12-17,19H2,1-2H3,(H2,35,43)(H,37,44)(H,38,45)/t23?,24-,25?/m1/s1
• InChIKey: HDLYKOXPQLDCMX-OADZCNSWSA-N
• XLogP: 1.28
• TPSA: 198.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 153443951) is 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)C1.

What is the InChIKey of 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is HDLYKOXPQLDCMX-OADZCNSWSA-N. The full InChI is InChI=1S/C33H44FN7O7/c1-32(2,47)26-18-36-39-41(26)23-17-25(30(45)38-33(27(42)28(35)43)12-14-48-15-13-33)40(19-23)31(46)24(16-20-6-4-3-5-7-20)37-29(44)21-8-10-22(34)11-9-21/h8-11,18,20,23-25,47H,3-7,12-17,19H2,1-2H3,(H2,35,43)(H,37,44)(H,38,45)/t23?,24-,25?/m1/s1.

What are the key properties of 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 669.76 g/mol, XLogP of 1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153443951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).