3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C26H29F3N4O6 — CID 70105306

IUPAC3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)CN1CCN(c2ccc3c(c2)CCNCC3)C1=O)c1ccccc1
InChIInChI=1S/C24H28N4O4.C2HF3O2/c29-22(26-21(15-23(30)31)18-4-2-1-3-5-18)16-27-12-13-28(24(27)32)20-7-6-17-8-10-25-11-9-19(17)14-20;3-2(4,5)1(6)7/h1-7,14,21,25H,8-13,15-16H2,(H,26,29)(H,30,31);(H,6,7)
InChIKeyRRTFDWSNKFJCLW-UHFFFAOYSA-N
MW550.53 g/mol
LogP2.58
Rot. Bonds7

About 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70105306) has the molecular formula C26H29F3N4O6 and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70105306
Molecular FormulaC26H29F3N4O6
Molecular Weight550.53 g/mol
Exact Mass550.20
IUPAC Name3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)CN1CCN(c2ccc3c(c2)CCNCC3)C1=O)c1ccccc1
InChIInChI=1S/C24H28N4O4.C2HF3O2/c29-22(26-21(15-23(30)31)18-4-2-1-3-5-18)16-27-12-13-28(24(27)32)20-7-6-17-8-10-25-11-9-19(17)14-20;3-2(4,5)1(6)7/h1-7,14,21,25H,8-13,15-16H2,(H,26,29)(H,30,31);(H,6,7)
InChIKeyRRTFDWSNKFJCLW-UHFFFAOYSA-N
XLogP2.58
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 70105306) is 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)CN1CCN(c2ccc3c(c2)CCNCC3)C1=O)c1ccccc1.
What is the InChIKey of 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RRTFDWSNKFJCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C2HF3O2/c29-22(26-21(15-23(30)31)18-4-2-1-3-5-18)16-27-12-13-28(24(27)32)20-7-6-17-8-10-25-11-9-19(17)14-20;3-2(4,5)1(6)7/h1-7,14,21,25H,8-13,15-16H2,(H,26,29)(H,30,31);(H,6,7).
What are the key properties of 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 550.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70105306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).