[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid

C27H34FN3O9 — CID 175216511

IUPAC[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
SMILESCC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)NC(C)C(=O)OC(C)C(Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H34FN3O9/c1-14(2)22(40-19-9-7-18(28)8-10-19)17(6)39-26(34)16(5)30-24(32)21-23(37-13-38-25(33)15(3)4)20(11-12-29-21)31-27(35)36/h7-12,14-17,22H,13H2,1-6H3,(H,29,31)(H,30,32)(H,35,36)
InChIKeyLMDKEVXZMLVAPO-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.00
Rot. Bonds13

About [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid

[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid (PubChem CID 175216511) has the molecular formula C27H34FN3O9 and a molecular weight of 563.58 g/mol. Its IUPAC name is [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
PubChem CID175216511
Molecular FormulaC27H34FN3O9
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
SMILESCC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)NC(C)C(=O)OC(C)C(Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H34FN3O9/c1-14(2)22(40-19-9-7-18(28)8-10-19)17(6)39-26(34)16(5)30-24(32)21-23(37-13-38-25(33)15(3)4)20(11-12-29-21)31-27(35)36/h7-12,14-17,22H,13H2,1-6H3,(H,29,31)(H,30,32)(H,35,36)
InChIKeyLMDKEVXZMLVAPO-UHFFFAOYSA-N
XLogP4.00
TPSA162.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
The IUPAC name of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid (CID 175216511) is [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid.
What is the SMILES notation for [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
The canonical SMILES for [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid is CC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)NC(C)C(=O)OC(C)C(Oc1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
The InChIKey is LMDKEVXZMLVAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O9/c1-14(2)22(40-19-9-7-18(28)8-10-19)17(6)39-26(34)16(5)30-24(32)21-23(37-13-38-25(33)15(3)4)20(11-12-29-21)31-27(35)36/h7-12,14-17,22H,13H2,1-6H3,(H,29,31)(H,30,32)(H,35,36).
What are the key properties of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid has a molecular weight of 563.58 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid is sourced from PubChem (CID 175216511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).