methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate

C25H30FN5O5S — CID 139374877

IUPACmethyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn(N(C)C2(N(C=O)CC)CC(C(=O)OC)C2)c(C)c(O)c1=O
InChIInChI=1S/C25H30FN5O5S/c1-5-30(14-32)25(11-17(12-25)24(35)36-4)29(3)31-13-19(22(34)21(33)15(31)2)23(28)37-20(27)10-16-6-8-18(26)9-7-16/h6-9,13-14,17,27-28,33H,5,10-12H2,1-4H3/b27-20+,28-23-
InChIKeyRTFIQRARVRUELU-BZUKKUDCSA-N
MW531.61 g/mol
LogP2.61
Rot. Bonds9

About methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate

methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate (PubChem CID 139374877) has the molecular formula C25H30FN5O5S and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate
PubChem CID139374877
Molecular FormulaC25H30FN5O5S
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Namemethyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn(N(C)C2(N(C=O)CC)CC(C(=O)OC)C2)c(C)c(O)c1=O
InChIInChI=1S/C25H30FN5O5S/c1-5-30(14-32)25(11-17(12-25)24(35)36-4)29(3)31-13-19(22(34)21(33)15(31)2)23(28)37-20(27)10-16-6-8-18(26)9-7-16/h6-9,13-14,17,27-28,33H,5,10-12H2,1-4H3/b27-20+,28-23-
InChIKeyRTFIQRARVRUELU-BZUKKUDCSA-N
XLogP2.61
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate (CID 139374877) is methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate is [H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn(N(C)C2(N(C=O)CC)CC(C(=O)OC)C2)c(C)c(O)c1=O.
What is the InChIKey of methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate?
The InChIKey is RTFIQRARVRUELU-BZUKKUDCSA-N. The full InChI is InChI=1S/C25H30FN5O5S/c1-5-30(14-32)25(11-17(12-25)24(35)36-4)29(3)31-13-19(22(34)21(33)15(31)2)23(28)37-20(27)10-16-6-8-18(26)9-7-16/h6-9,13-14,17,27-28,33H,5,10-12H2,1-4H3/b27-20+,28-23-.
What are the key properties of methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate?
methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 139374877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).