(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide

C24H27F2N3O4 — CID 69213928

IUPAC(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)[C@H](O)c1cc(F)cc(F)c1)[C@H]1C[C@@H](c2ccccc2)CCN(C)C1=O
InChIInChI=1S/C24H27F2N3O4/c1-14(27)22(31)29(24(33)21(30)17-10-18(25)13-19(26)11-17)20-12-16(8-9-28(2)23(20)32)15-6-4-3-5-7-15/h3-7,10-11,13-14,16,20-21,30H,8-9,12,27H2,1-2H3/t14-,16-,20-,21+/m0/s1
InChIKeyFODKJTSVQPIVDL-PQOQACGUSA-N
MW459.49 g/mol
LogP2.11
Rot. Bonds5

About (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide

(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide (PubChem CID 69213928) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
PubChem CID69213928
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Name(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)[C@H](O)c1cc(F)cc(F)c1)[C@H]1C[C@@H](c2ccccc2)CCN(C)C1=O
InChIInChI=1S/C24H27F2N3O4/c1-14(27)22(31)29(24(33)21(30)17-10-18(25)13-19(26)11-17)20-12-16(8-9-28(2)23(20)32)15-6-4-3-5-7-15/h3-7,10-11,13-14,16,20-21,30H,8-9,12,27H2,1-2H3/t14-,16-,20-,21+/m0/s1
InChIKeyFODKJTSVQPIVDL-PQOQACGUSA-N
XLogP2.11
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide (CID 69213928) is (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide is C[C@H](N)C(=O)N(C(=O)[C@H](O)c1cc(F)cc(F)c1)[C@H]1C[C@@H](c2ccccc2)CCN(C)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
The InChIKey is FODKJTSVQPIVDL-PQOQACGUSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-14(27)22(31)29(24(33)21(30)17-10-18(25)13-19(26)11-17)20-12-16(8-9-28(2)23(20)32)15-6-4-3-5-7-15/h3-7,10-11,13-14,16,20-21,30H,8-9,12,27H2,1-2H3/t14-,16-,20-,21+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide has a molecular weight of 459.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide is sourced from PubChem (CID 69213928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).