2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid

C22H28F3N3O4 — CID 171576096

IUPAC2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
SMILESCN[C@H]1CC(C)=C(C)CN([C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)O)C1=O
InChIInChI=1S/C22H28F3N3O4/c1-13-9-17(26-3)20(31)28(11-14(13)2)18(21(32)27(4)12-19(29)30)10-15-5-7-16(8-6-15)22(23,24)25/h5-8,17-18,26H,9-12H2,1-4H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyOKGDMISRGGLTLI-ROUUACIJSA-N
MW455.48 g/mol
LogP2.32
Rot. Bonds7

About 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid

2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid (PubChem CID 171576096) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
PubChem CID171576096
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
SMILESCN[C@H]1CC(C)=C(C)CN([C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)O)C1=O
InChIInChI=1S/C22H28F3N3O4/c1-13-9-17(26-3)20(31)28(11-14(13)2)18(21(32)27(4)12-19(29)30)10-15-5-7-16(8-6-15)22(23,24)25/h5-8,17-18,26H,9-12H2,1-4H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyOKGDMISRGGLTLI-ROUUACIJSA-N
XLogP2.32
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[(4E,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-5-fluoro-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 176908999
2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
CID 176636980
2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 174208774
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
(2R)-N-benzyl-N-methyl-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688497
tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
CID 167170328
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate
CID 171576159
(3S)-3-benzyl-N-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
CID 154449926
2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide
CID 61259468
2-methyl-1-[4-(methylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119560684

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid (CID 171576096) is 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid is CN[C@H]1CC(C)=C(C)CN([C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)O)C1=O.
What is the InChIKey of 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
The InChIKey is OKGDMISRGGLTLI-ROUUACIJSA-N. The full InChI is InChI=1S/C22H28F3N3O4/c1-13-9-17(26-3)20(31)28(11-14(13)2)18(21(32)27(4)12-19(29)30)10-15-5-7-16(8-6-15)22(23,24)25/h5-8,17-18,26H,9-12H2,1-4H3,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid has a molecular weight of 455.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid is sourced from PubChem (CID 171576096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).