(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

C28H33F2N3O4 — CID 118162542

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C28H33F2N3O4/c1-3-35-27(36-4-2)18-33(17-22-11-8-12-26(30)32-22)28(34)25(31)15-21-13-14-23(16-24(21)29)37-19-20-9-6-5-7-10-20/h5-14,16,25,27H,3-4,15,17-19,31H2,1-2H3/t25-/m0/s1
InChIKeyLDEPQIHXRFOHJQ-VWLOTQADSA-N
MW513.59 g/mol
LogP4.24
Rot. Bonds14

About (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (PubChem CID 118162542) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
PubChem CID118162542
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C28H33F2N3O4/c1-3-35-27(36-4-2)18-33(17-22-11-8-12-26(30)32-22)28(34)25(31)15-21-13-14-23(16-24(21)29)37-19-20-9-6-5-7-10-20/h5-14,16,25,27H,3-4,15,17-19,31H2,1-2H3/t25-/m0/s1
InChIKeyLDEPQIHXRFOHJQ-VWLOTQADSA-N
XLogP4.24
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (CID 118162542) is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is CCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The InChIKey is LDEPQIHXRFOHJQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-3-35-27(36-4-2)18-33(17-22-11-8-12-26(30)32-22)28(34)25(31)15-21-13-14-23(16-24(21)29)37-19-20-9-6-5-7-10-20/h5-14,16,25,27H,3-4,15,17-19,31H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide has a molecular weight of 513.59 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 118162542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).