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

C23H25F2N3O4 — CID 69214847

IUPAC(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-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)CCNC1=O
InChIInChI=1S/C23H25F2N3O4/c1-13(26)22(31)28(23(32)20(29)16-9-17(24)12-18(25)10-16)19-11-15(7-8-27-21(19)30)14-5-3-2-4-6-14/h2-6,9-10,12-13,15,19-20,29H,7-8,11,26H2,1H3,(H,27,30)/t13-,15+,19-,20-/m0/s1
InChIKeySJBBUDGQNXLCGT-KMTJZVEASA-N
MW445.47 g/mol
LogP1.76
Rot. Bonds5

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

(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide (PubChem CID 69214847) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide
PubChem CID69214847
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-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)CCNC1=O
InChIInChI=1S/C23H25F2N3O4/c1-13(26)22(31)28(23(32)20(29)16-9-17(24)12-18(25)10-16)19-11-15(7-8-27-21(19)30)14-5-3-2-4-6-14/h2-6,9-10,12-13,15,19-20,29H,7-8,11,26H2,1H3,(H,27,30)/t13-,15+,19-,20-/m0/s1
InChIKeySJBBUDGQNXLCGT-KMTJZVEASA-N
XLogP1.76
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide (CID 69214847) is (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-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)CCNC1=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide?
The InChIKey is SJBBUDGQNXLCGT-KMTJZVEASA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-13(26)22(31)28(23(32)20(29)16-9-17(24)12-18(25)10-16)19-11-15(7-8-27-21(19)30)14-5-3-2-4-6-14/h2-6,9-10,12-13,15,19-20,29H,7-8,11,26H2,1H3,(H,27,30)/t13-,15+,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide?
(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide has a molecular weight of 445.47 g/mol, XLogP of 1.76, 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-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide is sourced from PubChem (CID 69214847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).