(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide

C30H31F2N3O4 — CID 69212945

IUPAC(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)[C@H](O)c1cc(F)cc(F)c1)[C@@H]1C(=O)N(C)[C@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C30H31F2N3O4/c1-18(33)28(37)35(30(39)27(36)21-15-22(31)17-23(32)16-21)26-24(19-9-5-3-6-10-19)13-14-25(34(2)29(26)38)20-11-7-4-8-12-20/h3-12,15-18,24-27,36H,13-14,33H2,1-2H3/t18-,24+,25-,26-,27+/m0/s1
InChIKeyWZAYYEHYXKUAAB-FSMXWRFISA-N
MW535.59 g/mol
LogP3.85
Rot. Bonds6

About (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide

(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide (PubChem CID 69212945) has the molecular formula C30H31F2N3O4 and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide
PubChem CID69212945
Molecular FormulaC30H31F2N3O4
Molecular Weight535.59 g/mol
Exact Mass535.23
IUPAC Name(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)[C@H](O)c1cc(F)cc(F)c1)[C@@H]1C(=O)N(C)[C@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C30H31F2N3O4/c1-18(33)28(37)35(30(39)27(36)21-15-22(31)17-23(32)16-21)26-24(19-9-5-3-6-10-19)13-14-25(34(2)29(26)38)20-11-7-4-8-12-20/h3-12,15-18,24-27,36H,13-14,33H2,1-2H3/t18-,24+,25-,26-,27+/m0/s1
InChIKeyWZAYYEHYXKUAAB-FSMXWRFISA-N
XLogP3.85
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide (CID 69212945) is (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide is C[C@H](N)C(=O)N(C(=O)[C@H](O)c1cc(F)cc(F)c1)[C@@H]1C(=O)N(C)[C@H](c2ccccc2)CC[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide?
The InChIKey is WZAYYEHYXKUAAB-FSMXWRFISA-N. The full InChI is InChI=1S/C30H31F2N3O4/c1-18(33)28(37)35(30(39)27(36)21-15-22(31)17-23(32)16-21)26-24(19-9-5-3-6-10-19)13-14-25(34(2)29(26)38)20-11-7-4-8-12-20/h3-12,15-18,24-27,36H,13-14,33H2,1-2H3/t18-,24+,25-,26-,27+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide?
(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide has a molecular weight of 535.59 g/mol, XLogP of 3.85, 6 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,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide is sourced from PubChem (CID 69212945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).