methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate

C54H83N9O23S2 — CID 159272890

IUPACmethyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate
SMILESCOC(=O)c1nc(C(CCCCOS(C)(=O)=O)N(C)C(=O)OC(C)(C)C)[nH]c(=O)c1OC.COC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)c1nc2n(c(=O)c1OS(C)(=O)=O)CCCCC2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O9S.C18H27N3O8S.C17H25N3O6/c1-19(2,3)31-18(25)22(4)12(10-8-9-11-30-32(7,26)27)15-20-13(17(24)29-6)14(28-5)16(23)21-15;1-18(2,3)28-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)27-5)13(15(21)22)29-30(6,25)26;1-17(2,3)26-16(24)19(4)10-8-6-7-9-20-13(10)18-11(15(23)25-5)12(21)14(20)22/h12H,8-11H2,1-7H3,(H,20,21,23);11H,7-10H2,1-6H3;10,21H,6-9H2,1-5H3
InChIKeyKXXWNGBPTXGUNZ-UHFFFAOYSA-N
MW1290.43 g/mol
LogP4.91
Rot. Bonds16

About methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate

methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate (PubChem CID 159272890) has the molecular formula C54H83N9O23S2 and a molecular weight of 1290.43 g/mol. Its IUPAC name is methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate
PubChem CID159272890
Molecular FormulaC54H83N9O23S2
Molecular Weight1290.43 g/mol
Exact Mass1289.50
IUPAC Namemethyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate
SMILESCOC(=O)c1nc(C(CCCCOS(C)(=O)=O)N(C)C(=O)OC(C)(C)C)[nH]c(=O)c1OC.COC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)c1nc2n(c(=O)c1OS(C)(=O)=O)CCCCC2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O9S.C18H27N3O8S.C17H25N3O6/c1-19(2,3)31-18(25)22(4)12(10-8-9-11-30-32(7,26)27)15-20-13(17(24)29-6)14(28-5)16(23)21-15;1-18(2,3)28-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)27-5)13(15(21)22)29-30(6,25)26;1-17(2,3)26-16(24)19(4)10-8-6-7-9-20-13(10)18-11(15(23)25-5)12(21)14(20)22/h12H,8-11H2,1-7H3,(H,20,21,23);11H,7-10H2,1-6H3;10,21H,6-9H2,1-5H3
InChIKeyKXXWNGBPTXGUNZ-UHFFFAOYSA-N
XLogP4.91
TPSA399.25 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate?
The IUPAC name of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate (CID 159272890) is methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate?
The canonical SMILES for methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate is COC(=O)c1nc(C(CCCCOS(C)(=O)=O)N(C)C(=O)OC(C)(C)C)[nH]c(=O)c1OC.COC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)c1nc2n(c(=O)c1OS(C)(=O)=O)CCCCC2N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate?
The InChIKey is KXXWNGBPTXGUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O9S.C18H27N3O8S.C17H25N3O6/c1-19(2,3)31-18(25)22(4)12(10-8-9-11-30-32(7,26)27)15-20-13(17(24)29-6)14(28-5)16(23)21-15;1-18(2,3)28-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)27-5)13(15(21)22)29-30(6,25)26;1-17(2,3)26-16(24)19(4)10-8-6-7-9-20-13(10)18-11(15(23)25-5)12(21)14(20)22/h12H,8-11H2,1-7H3,(H,20,21,23);11H,7-10H2,1-6H3;10,21H,6-9H2,1-5H3.
What are the key properties of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate?
methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate has a molecular weight of 1290.43 g/mol, XLogP of 4.91, 16 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;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-carboxylate is sourced from PubChem (CID 159272890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).