6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid

C18H27N3O8S — CID 87535862

About 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid

6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (PubChem CID 87535862) has the molecular formula C18H27N3O8S and a molecular weight of 445.49 g/mol. Its IUPAC name is 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
• PubChem CID: 87535862
• Molecular Formula: C18H27N3O8S
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.15
• IUPAC Name: 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
• SMILES: CC1CCCC(N(C)C(=O)OC(C)(C)C)c2nc(C(=O)O)c(OS(C)(=O)=O)c(=O)n21
• InChI: InChI=1S/C18H27N3O8S/c1-10-8-7-9-11(20(5)17(25)28-18(2,3)4)14-19-12(16(23)24)13(15(22)21(10)14)29-30(6,26)27/h10-11H,7-9H2,1-6H3,(H,23,24)
• InChIKey: HMXMDCBBWBOYDC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 145.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?

The IUPAC name of 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (CID 87535862) is 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.

What is the SMILES notation for 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?

The canonical SMILES for 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is CC1CCCC(N(C)C(=O)OC(C)(C)C)c2nc(C(=O)O)c(OS(C)(=O)=O)c(=O)n21.

What is the InChIKey of 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?

The InChIKey is HMXMDCBBWBOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O8S/c1-10-8-7-9-11(20(5)17(25)28-18(2,3)4)14-19-12(16(23)24)13(15(22)21(10)14)29-30(6,26)27/h10-11H,7-9H2,1-6H3,(H,23,24).

What are the key properties of 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?

6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is sourced from PubChem (CID 87535862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).