5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid

C24H27ClFN3O5 — CID 164992000

About 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid

5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid (PubChem CID 164992000) has the molecular formula C24H27ClFN3O5 and a molecular weight of 491.95 g/mol. Its IUPAC name is 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid
• PubChem CID: 164992000
• Molecular Formula: C24H27ClFN3O5
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.16
• IUPAC Name: 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid
• SMILES: Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCC(=O)O)n3c2CCC3)ccc1F
• InChI: InChI=1S/C24H27ClFN3O5/c1-13-12-14(8-9-15(13)26)27-22(33)18-16-6-5-11-29(16)20(19(18)25)21(32)23(34)28-24(2,3)10-4-7-17(30)31/h8-9,12H,4-7,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,30,31)
• InChIKey: BPZBQMCRLLKRNM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid?

The IUPAC name of 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid (CID 164992000) is 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid.

What is the SMILES notation for 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid?

The canonical SMILES for 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid is Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCC(=O)O)n3c2CCC3)ccc1F.

What is the InChIKey of 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid?

The InChIKey is BPZBQMCRLLKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5/c1-13-12-14(8-9-15(13)26)27-22(33)18-16-6-5-11-29(16)20(19(18)25)21(32)23(34)28-24(2,3)10-4-7-17(30)31/h8-9,12H,4-7,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,30,31).

What are the key properties of 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid?

5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid has a molecular weight of 491.95 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 164992000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).