[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

C33H39FN4O5 — CID 68516077

About [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (PubChem CID 68516077) has the molecular formula C33H39FN4O5 and a molecular weight of 590.70 g/mol. Its IUPAC name is [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68516077
• Molecular Formula: C33H39FN4O5
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.29
• IUPAC Name: [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
• SMILES: Cc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)c3ccc(CNCC(N)=O)cc3)C2)c1
• InChI: InChI=1S/C33H39FN4O5/c1-22-6-2-7-25(18-22)30-27(9-3-10-28(30)34)33(43,15-5-16-37-32(41)42)26-8-4-17-38(21-26)31(40)24-13-11-23(12-14-24)19-36-20-29(35)39/h2-3,6-7,9-14,18,26,36-37,43H,4-5,8,15-17,19-21H2,1H3,(H2,35,39)(H,41,42)
• InChIKey: KUXIAXOUUWSDLM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (CID 68516077) is [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is Cc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)c3ccc(CNCC(N)=O)cc3)C2)c1.

What is the InChIKey of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The InChIKey is KUXIAXOUUWSDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O5/c1-22-6-2-7-25(18-22)30-27(9-3-10-28(30)34)33(43,15-5-16-37-32(41)42)26-8-4-17-38(21-26)31(40)24-13-11-23(12-14-24)19-36-20-29(35)39/h2-3,6-7,9-14,18,26,36-37,43H,4-5,8,15-17,19-21H2,1H3,(H2,35,39)(H,41,42).

What are the key properties of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid has a molecular weight of 590.70 g/mol, XLogP of 4.16, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68516077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).