2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid

C34H42FN3O6 — CID 144883960

About 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid

2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid (PubChem CID 144883960) has the molecular formula C34H42FN3O6 and a molecular weight of 607.72 g/mol. Its IUPAC name is 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid
• PubChem CID: 144883960
• Molecular Formula: C34H42FN3O6
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.31
• IUPAC Name: 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)C1=CC=C(c2ccc(F)c(CC(=O)O)c2)C1C)C(CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C34H42FN3O6/c1-4-6-8-13-29(31(5-2)38(22-39)44-20-24-11-9-7-10-12-24)34(43)37-21-36-33(42)28-16-15-27(23(28)3)25-14-17-30(35)26(18-25)19-32(40)41/h7,9-12,14-18,22-23,29,31H,4-6,8,13,19-21H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)
• InChIKey: WNYAVKZFSKNIKN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid (CID 144883960) is 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid is CCCCCC(C(=O)NCNC(=O)C1=CC=C(c2ccc(F)c(CC(=O)O)c2)C1C)C(CC)N(C=O)OCc1ccccc1.

What is the InChIKey of 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid?

The InChIKey is WNYAVKZFSKNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O6/c1-4-6-8-13-29(31(5-2)38(22-39)44-20-24-11-9-7-10-12-24)34(43)37-21-36-33(42)28-16-15-27(23(28)3)25-14-17-30(35)26(18-25)19-32(40)41/h7,9-12,14-18,22-23,29,31H,4-6,8,13,19-21H2,1-3H3,(H,36,42)(H,37,43)(H,40,41).

What are the key properties of 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid?

2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid has a molecular weight of 607.72 g/mol, XLogP of 5.17, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid is sourced from PubChem (CID 144883960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).