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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Related Compounds

N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate
CID 144651391
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
CID 144651266
[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 139374748
ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
CID 123162146
[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate
CID 123345271
[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123529840
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
CID 144863949
[1-amino-2-(4-fluorophenyl)ethyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;(1S)-4-[formyl(methyl)amino]-N,N,2-trimethyl-4-(methylamino)cyclohexane-1-carboxamide
CID 144651320
methyl 7-[C-[2-(2,4-difluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5-hydroxy-1-methyl-4,6-dioxospiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.2.0]heptane]-1'-carboxylate
CID 123903704
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-[methyl-[1-(methylamino)-4-[2-[methyl(propan-2-yloxycarbonyl)amino]ethylcarbamoyl]cyclohexyl]carbamoyl]-4-oxo-1H-pyridine-3-carboximidothioate
CID 139374651
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 137167216
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896

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).