N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide

C22H34FN5O6 — CID 110154476

About N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide

N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide (PubChem CID 110154476) has the molecular formula C22H34FN5O6 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
• PubChem CID: 110154476
• Molecular Formula: C22H34FN5O6
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.25
• IUPAC Name: N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
• SMILES: CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(=O)[nH]c1=O)CO2
• InChI: InChI=1S/C22H34FN5O6/c1-14(29)25-8-4-3-5-16(24)19(31)27-9-6-22(7-10-27)13-21(2,33)17(12-34-22)28-11-15(23)18(30)26-20(28)32/h11,16-17,33H,3-10,12-13,24H2,1-2H3,(H,25,29)(H,26,30,32)/t16-,17-,21-/m0/s1
• InChIKey: VXLQUNKEWDXZBP-FIKGOQFSSA-N
• XLogP: -0.62
• TPSA: 159.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?

The IUPAC name of N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide (CID 110154476) is N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide.

What is the SMILES notation for N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?

The canonical SMILES for N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide is CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(=O)[nH]c1=O)CO2.

What is the InChIKey of N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?

The InChIKey is VXLQUNKEWDXZBP-FIKGOQFSSA-N. The full InChI is InChI=1S/C22H34FN5O6/c1-14(29)25-8-4-3-5-16(24)19(31)27-9-6-22(7-10-27)13-21(2,33)17(12-34-22)28-11-15(23)18(30)26-20(28)32/h11,16-17,33H,3-10,12-13,24H2,1-2H3,(H,25,29)(H,26,30,32)/t16-,17-,21-/m0/s1.

What are the key properties of N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?

N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide has a molecular weight of 483.54 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 110154476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).