(3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H28F4N2O6 — CID 138480537

IUPAC(3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCCCCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C23H28F4N2O6/c1-2-3-4-5-18(31)29-8-6-13(7-9-29)23(34)28-16(11-19(32)33)17(30)12-35-22-20(26)14(24)10-15(25)21(22)27/h10,13,16H,2-9,11-12H2,1H3,(H,28,34)(H,32,33)/t16-/m0/s1
InChIKeyNGIJTKTVRYXHDX-INIZCTEOSA-N
MW504.48 g/mol
LogP2.97
Rot. Bonds12

About (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480537) has the molecular formula C23H28F4N2O6 and a molecular weight of 504.48 g/mol. Its IUPAC name is (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480537
Molecular FormulaC23H28F4N2O6
Molecular Weight504.48 g/mol
Exact Mass504.19
IUPAC Name(3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCCCCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C23H28F4N2O6/c1-2-3-4-5-18(31)29-8-6-13(7-9-29)23(34)28-16(11-19(32)33)17(30)12-35-22-20(26)14(24)10-15(25)21(22)27/h10,13,16H,2-9,11-12H2,1H3,(H,28,34)(H,32,33)/t16-/m0/s1
InChIKeyNGIJTKTVRYXHDX-INIZCTEOSA-N
XLogP2.97
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic 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 (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480537) is (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCCCCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1.
What is the InChIKey of (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is NGIJTKTVRYXHDX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28F4N2O6/c1-2-3-4-5-18(31)29-8-6-13(7-9-29)23(34)28-16(11-19(32)33)17(30)12-35-22-20(26)14(24)10-15(25)21(22)27/h10,13,16H,2-9,11-12H2,1H3,(H,28,34)(H,32,33)/t16-/m0/s1.
What are the key properties of (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 504.48 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-hexanoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).