(6R,10R)-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 87535861

IUPAC(6R,10R)-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
SMILESC[C@@H]1CCC[C@@H](N(C)C(=O)OC(C)(C)C)c2nc(C(=O)O)c(OS(C)(=O)=O)c(=O)n21
InChIInChI=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)/t10-,11-/m1/s1
InChIKeyHMXMDCBBWBOYDC-GHMZBOCLSA-N
MW445.49 g/mol
LogP1.93
Rot. Bonds4

About (6R,10R)-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

(6R,10R)-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 87535861) has the molecular formula C18H27N3O8S and a molecular weight of 445.49 g/mol. Its IUPAC name is (6R,10R)-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(6R,10R)-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 CID87535861
Molecular FormulaC18H27N3O8S
Molecular Weight445.49 g/mol
Exact Mass445.15
IUPAC Name(6R,10R)-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
SMILESC[C@@H]1CCC[C@@H](N(C)C(=O)OC(C)(C)C)c2nc(C(=O)O)c(OS(C)(=O)=O)c(=O)n21
InChIInChI=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)/t10-,11-/m1/s1
InChIKeyHMXMDCBBWBOYDC-GHMZBOCLSA-N
XLogP1.93
TPSA145.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,10R)-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 (6R,10R)-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 87535861) is (6R,10R)-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 (6R,10R)-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 (6R,10R)-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 C[C@@H]1CCC[C@@H](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 (6R,10R)-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-GHMZBOCLSA-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)/t10-,11-/m1/s1.
What are the key properties of (6R,10R)-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?
(6R,10R)-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 (6R,10R)-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 87535861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).