ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate

C23H32FN3O5 — CID 158266073

IUPACethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(=O)C(=O)Cc2ccn(C)n2)CCC1
InChIInChI=1S/C23H32FN3O5/c1-3-32-21(31)25-17(14-23(24)10-4-5-11-23)19(29)15-22(8-6-9-22)20(30)18(28)13-16-7-12-27(2)26-16/h7,12,17H,3-6,8-11,13-15H2,1-2H3,(H,25,31)/t17-/m0/s1
InChIKeyGILLHXOGHSSBOV-KRWDZBQOSA-N
MW449.52 g/mol
LogP3.02
Rot. Bonds11

About ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate (PubChem CID 158266073) has the molecular formula C23H32FN3O5 and a molecular weight of 449.52 g/mol. Its IUPAC name is ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate
PubChem CID158266073
Molecular FormulaC23H32FN3O5
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Nameethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(=O)C(=O)Cc2ccn(C)n2)CCC1
InChIInChI=1S/C23H32FN3O5/c1-3-32-21(31)25-17(14-23(24)10-4-5-11-23)19(29)15-22(8-6-9-22)20(30)18(28)13-16-7-12-27(2)26-16/h7,12,17H,3-6,8-11,13-15H2,1-2H3,(H,25,31)/t17-/m0/s1
InChIKeyGILLHXOGHSSBOV-KRWDZBQOSA-N
XLogP3.02
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate 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 ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate (CID 158266073) is ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate is CCOC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(=O)C(=O)Cc2ccn(C)n2)CCC1.
What is the InChIKey of ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate?
The InChIKey is GILLHXOGHSSBOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32FN3O5/c1-3-32-21(31)25-17(14-23(24)10-4-5-11-23)19(29)15-22(8-6-9-22)20(30)18(28)13-16-7-12-27(2)26-16/h7,12,17H,3-6,8-11,13-15H2,1-2H3,(H,25,31)/t17-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate has a molecular weight of 449.52 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158266073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).