2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid

C32H41FN4O6 — CID 118417213

About 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid

2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid (PubChem CID 118417213) has the molecular formula C32H41FN4O6 and a molecular weight of 596.70 g/mol. Its IUPAC name is 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid
• PubChem CID: 118417213
• Molecular Formula: C32H41FN4O6
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.30
• IUPAC Name: 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid
• SMILES: CCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(OC(CC)C(=O)O)cc2)C(C)C)c1
• InChI: InChI=1S/C32H41FN4O6/c1-6-21-8-13-25(33)24(18-21)28(38)34-27(20(3)4)29(39)36-16-14-32(15-17-36)31(42)35(5)19-37(32)22-9-11-23(12-10-22)43-26(7-2)30(40)41/h8-13,18,20,26-27H,6-7,14-17,19H2,1-5H3,(H,34,38)(H,40,41)
• InChIKey: HPQHCCJGAUTYKY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid?

The IUPAC name of 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid (CID 118417213) is 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid?

The canonical SMILES for 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid is CCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(OC(CC)C(=O)O)cc2)C(C)C)c1.

What is the InChIKey of 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid?

The InChIKey is HPQHCCJGAUTYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O6/c1-6-21-8-13-25(33)24(18-21)28(38)34-27(20(3)4)29(39)36-16-14-32(15-17-36)31(42)35(5)19-37(32)22-9-11-23(12-10-22)43-26(7-2)30(40)41/h8-13,18,20,26-27H,6-7,14-17,19H2,1-5H3,(H,34,38)(H,40,41).

What are the key properties of 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid?

2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid has a molecular weight of 596.70 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid is sourced from PubChem (CID 118417213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).