[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid

C22H32FN5O5 — CID 174442730

About [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid

[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid (PubChem CID 174442730) has the molecular formula C22H32FN5O5 and a molecular weight of 465.53 g/mol. Its IUPAC name is [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid.

Molecular Properties

• Compound Name: [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid
• PubChem CID: 174442730
• Molecular Formula: C22H32FN5O5
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.24
• IUPAC Name: [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid
• SMILES: [H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CC2)c1C
• InChI: InChI=1S/C22H32FN5O5/c1-10(17(25)20(30)33-22(3,4)5)8-15(24)16-11(2)18(26-12-6-7-12)13(9-14(16)23)19(29)27-28-21(31)32/h9-10,12,17,24,26,28H,6-8,25H2,1-5H3,(H,27,29)(H,31,32)/b24-15+
• InChIKey: AJPLXLLBRASXQS-BUVRLJJBSA-N
• XLogP: 2.68
• TPSA: 166.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid?

The IUPAC name of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid (CID 174442730) is [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid.

What is the SMILES notation for [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid?

The canonical SMILES for [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid is [H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CC2)c1C.

What is the InChIKey of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid?

The InChIKey is AJPLXLLBRASXQS-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H32FN5O5/c1-10(17(25)20(30)33-22(3,4)5)8-15(24)16-11(2)18(26-12-6-7-12)13(9-14(16)23)19(29)27-28-21(31)32/h9-10,12,17,24,26,28H,6-8,25H2,1-5H3,(H,27,29)(H,31,32)/b24-15+.

What are the key properties of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid?

[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid has a molecular weight of 465.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluoro-3-methylbenzoyl]amino]carbamic acid is sourced from PubChem (CID 174442730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).