2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C33H36F3N3O6 — CID 22632199

IUPAC2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)COC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2)c1ccccn1
InChIInChI=1S/C33H36F3N3O6/c1-22(2)21-45-32(43)39(29-6-3-4-13-37-29)14-5-15-44-28-12-9-24-16-25(18-30(40)41)31(42)38(20-26(24)17-28)19-23-7-10-27(11-8-23)33(34,35)36/h3-4,6-13,17,22,25H,5,14-16,18-21H2,1-2H3,(H,40,41)
InChIKeyULEDIJGYJSTGGQ-UHFFFAOYSA-N
MW627.66 g/mol
LogP6.34
Rot. Bonds12

About 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632199) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632199
Molecular FormulaC33H36F3N3O6
Molecular Weight627.66 g/mol
Exact Mass627.26
IUPAC Name2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)COC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2)c1ccccn1
InChIInChI=1S/C33H36F3N3O6/c1-22(2)21-45-32(43)39(29-6-3-4-13-37-29)14-5-15-44-28-12-9-24-16-25(18-30(40)41)31(42)38(20-26(24)17-28)19-23-7-10-27(11-8-23)33(34,35)36/h3-4,6-13,17,22,25H,5,14-16,18-21H2,1-2H3,(H,40,41)
InChIKeyULEDIJGYJSTGGQ-UHFFFAOYSA-N
XLogP6.34
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632199) is 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CC(C)COC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2)c1ccccn1.
What is the InChIKey of 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is ULEDIJGYJSTGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O6/c1-22(2)21-45-32(43)39(29-6-3-4-13-37-29)14-5-15-44-28-12-9-24-16-25(18-30(40)41)31(42)38(20-26(24)17-28)19-23-7-10-27(11-8-23)33(34,35)36/h3-4,6-13,17,22,25H,5,14-16,18-21H2,1-2H3,(H,40,41).
What are the key properties of 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 627.66 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[2-methylpropoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).