(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide

C26H28F2N4O3 — CID 69291150

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCCc3ccncc3)c2F)cc1
InChIInChI=1S/C26H28F2N4O3/c1-2-34-24(26(33)32-16-18-5-7-19(8-6-18)25(29)30)22-20(27)9-10-21(23(22)28)35-15-3-4-17-11-13-31-14-12-17/h5-14,24H,2-4,15-16H2,1H3,(H3,29,30)(H,32,33)/t24-/m0/s1
InChIKeyIUEUPLCFZWSYJU-DEOSSOPVSA-N
MW482.53 g/mol
LogP4.05
Rot. Bonds12

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide (PubChem CID 69291150) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide
PubChem CID69291150
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCCc3ccncc3)c2F)cc1
InChIInChI=1S/C26H28F2N4O3/c1-2-34-24(26(33)32-16-18-5-7-19(8-6-18)25(29)30)22-20(27)9-10-21(23(22)28)35-15-3-4-17-11-13-31-14-12-17/h5-14,24H,2-4,15-16H2,1H3,(H3,29,30)(H,32,33)/t24-/m0/s1
InChIKeyIUEUPLCFZWSYJU-DEOSSOPVSA-N
XLogP4.05
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide (CID 69291150) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCCc3ccncc3)c2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide?
The InChIKey is IUEUPLCFZWSYJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-2-34-24(26(33)32-16-18-5-7-19(8-6-18)25(29)30)22-20(27)9-10-21(23(22)28)35-15-3-4-17-11-13-31-14-12-17/h5-14,24H,2-4,15-16H2,1H3,(H3,29,30)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide has a molecular weight of 482.53 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-pyridin-4-ylpropoxy)phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 69291150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).