(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide

C23H23F2N3O4 — CID 69213312

IUPAC(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)[C@@H](O)c1cc(F)cc(F)c1)[C@@H]1C(=O)NCC=C[C@@H]1c1ccccc1
InChIInChI=1S/C23H23F2N3O4/c1-13(26)22(31)28(23(32)20(29)15-10-16(24)12-17(25)11-15)19-18(8-5-9-27-21(19)30)14-6-3-2-4-7-14/h2-8,10-13,18-20,29H,9,26H2,1H3,(H,27,30)/t13-,18+,19-,20-/m0/s1
InChIKeyGIJSLMNAEOATEL-XVVDYKMHSA-N
MW443.45 g/mol
LogP1.54
Rot. Bonds5

About (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide

(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide (PubChem CID 69213312) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
PubChem CID69213312
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)[C@@H](O)c1cc(F)cc(F)c1)[C@@H]1C(=O)NCC=C[C@@H]1c1ccccc1
InChIInChI=1S/C23H23F2N3O4/c1-13(26)22(31)28(23(32)20(29)15-10-16(24)12-17(25)11-15)19-18(8-5-9-27-21(19)30)14-6-3-2-4-7-14/h2-8,10-13,18-20,29H,9,26H2,1H3,(H,27,30)/t13-,18+,19-,20-/m0/s1
InChIKeyGIJSLMNAEOATEL-XVVDYKMHSA-N
XLogP1.54
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide (CID 69213312) is (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide is C[C@H](N)C(=O)N(C(=O)[C@@H](O)c1cc(F)cc(F)c1)[C@@H]1C(=O)NCC=C[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
The InChIKey is GIJSLMNAEOATEL-XVVDYKMHSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-13(26)22(31)28(23(32)20(29)15-10-16(24)12-17(25)11-15)19-18(8-5-9-27-21(19)30)14-6-3-2-4-7-14/h2-8,10-13,18-20,29H,9,26H2,1H3,(H,27,30)/t13-,18+,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide has a molecular weight of 443.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide is sourced from PubChem (CID 69213312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).